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The thermoelectric properties of Bi 0.5 Sb 1.5 Te 3 synthesized through the low-temperature liquid phase sintering (LPS) method can be significantly improved by employing a synergistic approach. During the heat treatment, excess Te undergoes self-swelling under optimal sintering pressure, facilitating the slip of matrix grains perpendicular to the applied pressure and subsequent recrystallization, leading to enhanced electrical properties. Building upon this basis, the heightened Seebeck coefficient and power factor of the thermoelectric matrix stem from the incorporation of 0.6 vol% B 4 C nanoparticles. Simultaneously, lattice thermal conductivity experiences notable suppression due to enhanced phonon scattering induced by additional interfaces, defects, and second-phase. Lastly, a markedly improved maximum ZT value of 1.30 at 333 K is achieved when the volume percentage of B 4 C nanoparticles is 0.6 vol%, representing a remarkable 23% enhancement compared to the untreated sample. These results indicate that the LPS method, coupled with the enhanced second nanophase scattering mechanism, is beneficial to enhancing the thermoelectric properties of Bi 2 Te 3 -based materials. [Display omitted] [ABSTRACT FROM AUTHOR]

High hardness is desirable for thermal insulation materials in various applications to improve wear resistance. However, hard materials like diamond, Si 3 N 4 , and SiC are often accompanied by high thermal conductivity, due to their strong covalent bonds and high Young's modulus, which increase sound velocity and benefit heat transportation. How to achieve concurrent high hardness and low thermal conductivity remains a challenge in thermal insulation materials. In this work, we report (Yb+Ca) co-doped α-SiAlON (Yb 0.5 Ca 0.75 Si 7.5 Al 4.5 O 1.5 N 14.5 , a solid solution of α-Si 3 N 4) with a low thermal conductivity of 3.4 W/(m·K) and a hardness of 18.1 GPa at 25℃. The thermal conductivity of α-SiAlONs co-doped by (Yb+Nd/Lu) were also studied, and we found that phonon scattering could be significantly increased only when there was a remarkable difference in cation mass and radius between the co-doping cations, like that between Yb3+ and Ca2+. Additionally, high-entropy α-SiAlONs co-doped by five kinds of cations were studied (e.g., Nd 0.1 Gd 0.1 Dy0.1Er 0.1 Yb 0.1 Si 9. 5 Al 2.5 ON 15), and we found that the high-entropy strategy is not so effective in pursuing low thermal conductivity in α-SiAlONs. The contribution of different phonon scattering mechanisms in the α-SiAlONs was discussed based on inverse thermal diffusivity. Compared with most other ceramics (e.g., 8YSZ and rare-metal zirconates) with low thermal conductivity, (Yb+Ca) co-doped α-SiAlON has a lower bulk density, higher hardness, and higher toughness, which makes it a potential candidate material for applications requiring both thermal insulation and good mechanical properties. • Concurrent high hardness (18.1 GPa) and low thermal conductivity (3.4 W/(m·K)) are realized in (Yb+Ca) co-doped α-SiAlON. • (Yb+Ca) co-doped α-SiAlON shows advantages in higher hardness, lower bulk density and higher toughness. • The high-entropy strategy seems not so effective in pursuing low thermal conductivity in α-SiAlONs. • The key to achieve low thermal conductivity in α-SiAlONs is to increase extrinsic phonon scattering. [ABSTRACT FROM AUTHOR]

The thermal barrier coatings (TBCs) system, a pivotal technology for advanced aviation engines and ground gas turbines, mitigates direct interaction between high-temperature gas and high-temperature alloy substrates. In this investigation, a series of high-entropy Eu 2 B 2 O 7 (where B = Y, Yb, Ce, Zr, Hf, Ta, and Nb) oxides were synthesized through solid-state reactions. By manipulating B-site cations and introducing substantial atomic size disparities, as well as mass and charge disorder, we synthesized a highly disordered high-entropy Eu 2 B 2 O 7 oxide. This oxide exhibits a disordered fluorite structure and commendable thermal insulation attributes. The observed thermal conductivity of Eu 2 (Y 0.2 Yb 0.2 Zr 0.2 Nb 0.2 Ta 0.2) 2 O 7 ranges from 0.94 to 1.13 W·m–1·K–1, which can be ascribed to amplified lattice anharmonicity and disorder causing supplementary phonon scattering. In addition, It also shows the thermal expansion coefficient of 10.52 × 10−6 K−1 and high-temperature stability. These results denote that the high-entropy Eu 2 B 2 O 7 oxide may become a prospective contender for thermal barrier coatings and thermal insulators. [ABSTRACT FROM AUTHOR]

The effects of Ta doping on the thermal and electrical properties of SnO 2 varistors were researched. The results showed that the thermal conductivity is 2.01 WK−1m−1, the nonlinearity coefficient is 43, and the leakage current density is 0.7 μA/cm2 when the Ta doping level reaches 0.2 mol%. According to the measurement results of the EPR, SEM/EDS, and XRD, the Ta dopant can reduce the oxygen vacancy concentration, which was generated during the sintering. The decline of the oxygen vacancy concentration reduces the phonon scattering, then the thermal conductivity of the varistors is improved. On the other hand, the reduction of the oxygen vacancy concentration elevates the barrier height, so the nonlinearity coefficient is improved and the leakage current density is declined. [ABSTRACT FROM AUTHOR]

In present work, high entropy (MoTaTiVW)C X ceramics with different carbon stoichiometries (X = 3–6) were produced using spark plasma sintering. The microstructure, mechanical properties, and thermal properties of (MoTaTiVW)C X with different carbon stoichiometries were studied. At X = 3, the carbon deficiency resulted in a multiphase structure of the sample, (MoTaTiVW)C 3 with a Mo-rich carbide phase. At X = 3.5, the single-phase rock salt structure was formed despite carbon vacancies of up to 30 %. The relative density of (MoTaTiVW)C X gradually decreases as the carbon stoichiometry increases from X = 3 to X = 6. The concentration of carbon vacancies affects the sintering activation energy, which can enhance mass transfer and promote the densification process. The Vickers hardness of (MoTaTiVW)C X shows an overall decreasing trend as the carbon stoichiometry increases from X = 3.5 to X = 6, peaking at 20.4 ± 0.4 GPa at X = 3.5. The fracture toughness increases and then decreases, peaking at 4.4 ± 0.2 MPa m1/2 at X = 4. The thermal conductivity of (MoTaTiVW)C X gradually increases, then decreases and finally increases with the increase of carbon stoichiometry. At room temperature, the maximum value of thermal conductivity is 6.35 ± 0.29 W/m·K of (MoTaTiVW)C 5 and the minimum value is 5.32 ± 0.35 W/m·K of (MoTaTiVW)C 5.5. At 1000 °C, the thermal conductivity of (MoTaTiVW)C X ranges from 15.94 ± 0.37 W/m·K to 19.56 ± 0.45 W/m·K. As the concentration of carbon vacancies decreases, the decrease in point defect concentration will reduce the degree of lattice distortion, thereby reducing phonon scattering and affecting thermal conductivity. The study suggests that carbon stoichiometry can be used to adjust the microstructure, mechanical properties, and thermal properties of high entropy carbide ceramics. [ABSTRACT FROM AUTHOR]

Thermal management becomes increasingly important in silicon gate‐all‐around (GAA) field‐effect transistor (FETs) for 3 nm technology node and beyond. The channel thermal conductivity significantly differs from bulk silicon. Precise determination of thermal conductivity is crucial for device evaluation and optimization. This study investigates the thermal conductivity of silicon nanowires, examining the complex interplay between size and channel orientation. The conventional nonequilibrium molecular dynamics (NEMD) method is used with the standard Stillinger–Weber potential at the atomic scale. The results indicate that the thermal conductivity of silicon nanowires along the [100] direction increases monotonically with both length (L) and cross‐sectional side length (D). Conversely, the [110] direction exhibits nonmonotonic variation in thermal conductivity with D, due to increased acoustic–optic phonon scattering. For GAA FET devices with a silicon nanowire channel of L = 20 nm and D = 5 nm, the NEMD calculations yield thermal conductivities of 10.8 W m·K−1 for the [100] direction and 25.3 W m·K−1 for the [110] direction. Subsequently, the self‐heating effect (SHE) in silicon nanowire GAA FETs by technology computer‐aided design with the modified channel conductivity is analyzed. The results suggest that silicon nanowires with the [110] transport direction are more suitable for device design. [ABSTRACT FROM AUTHOR]

Thermoelectric (TE) technology can effectively alleviate energy shortage and environmental pollution problems and has thus attracted extensive attention. In this work, we designed two unexplored two‐dimensional materials, Ba2ZnAs2 and Ba2ZnSb2, and investigated their stability, mechanical characteristics, and TE properties using first‐principles calculations and by solving the Boltzmann transport equation. We revealed that the two materials possess high stability and moderate cleavage energies of 0.84 and 0.76 J m−2. Moreover, they are indirect semiconductors with band‐gaps of 1.26 and 0.97 eV and show flat energy dispersion near the valence band maximum, resulting in a high p‐type Seebeck coefficient of approximately 0.72 and 0.29 mV K−1 at 300 K. Furthermore, they have significant anisotropic TE power factor along the a‐ and b‐axis, with maxima of 1.19 and 0.75 mW m−1 K−2 at 300 K. Owing to the strong coupling between the acoustic and optical phonons, as well as the low frequency for low‐lying phonons, the materials have high phonon scattering rates and low lattice thermal conductivities of 0.54/0.52 and 0.81/0.43 W mK−1 along the a‐/b‐axis. Ultimately, Ba2ZnAs2 and Ba2ZnSb2 can deliver high‐performance TE transport with high figures‐of‐merit of 0.32 and 0.19 at 300 K, which increase further to 1.67 and 0.91, respectively, at 700 K. [ABSTRACT FROM AUTHOR]

The second law of thermodynamics asserts that energy diffuses from hot to cold. The resulting temperature gradients drive the efficiencies and failures in a plethora of technologies. However, as the dimensionalities of materials shrink to the nanoscale regime, proper heat dissipation strategies become more challenging since the mean free paths of phonons become larger than the characteristic length scales. This leads to temperature gradients that are dependent on interfaces and boundaries, which ultimately can lead to severe thermal bottlenecks. Herein, we uncover a phenomenon which we refer to as 'phonon funneling', that allows the control of phonon transport to preferentially direct phonon energy away from geometrically confined interfacial thermal bottlenecks and into localized colder regions. This phenomenon supersedes heat diffusion based on the macroscale temperature gradients, thus introducing a nanoscale regime in which boundary scattering increases the phonon thermal conductivity of thin films, an opposite effect than what is traditionally realized. This work advances the fundamental understanding of phonon transport at the nanoscale and the role of efficient scattering methods for enhancing thermal transport. [ABSTRACT FROM AUTHOR]

Grain boundary plays a vital role in thermoelectric transports, leading to distinct properties between single crystals and polycrystals. Manipulating the grain boundary to realize good thermoelectric properties in polycrystals similar as those of single crystals is a long-standing task, but it is quite challenging. Herein, we develop a liquid-phase sintering strategy to successfully introduce Mg2Cu nano-sintering-aid into the grain boundaries of Mg3(Bi, Sb)2-based materials. The nano-aid helps to enlarge the average grain size to 23.7 μm and effectively scatter phonons, leading to excellent electrical transports similar as those of single crystals and ultralow lattice thermal conductivity as well as exceptional thermoelectric figure of merit (1.5 at 500 K) and conversion efficiency (7.4% under temperature difference of 207 K). This work provides a simple but effective strategy for the fabrication of high-performance polycrystals for large-scale applications. The authors develop a liquid-phase sintering strategy to effectively enlarge material's grain sizes, thereby achieving single crystal-like electronic transport properties in polycrystalline Mg3(Bi, Sb)2. [ABSTRACT FROM AUTHOR]

Strain engineering has been used as a versatile tool for regulating the thermal transport in various materials as a result of the phonon frequency shift. On the other hand, the phononic bandgap can be simultaneously tuned by the strain, which can play a critical role in wide phononic bandgap materials due to the high-order phonon anharmonicity. In this work, we investigate the complex role of uniaxial tensile strain on the lattice thermal conductivity of hydrogenated graphene-like borophene, by using molecular dynamics simulations with a machine learning potential. Our findings highlight a novel and intriguing phenomenon that the thermal conductivity in the armchair direction is non-monotonically dependent on the uniaxial armchair strain. Specifically, we uncover that the increase of phonon group velocity and the decrease of three-phonon scattering compete with the enhancement of four-phonon scattering under armchair strain, leading to the non-monotonic dependence. The enhanced four-phonon scattering originates from the unique bridged B–H bond that can sensitively control the phononic bandgap under armchair strain. This anomalous non-monotonic strain-dependence highlights the complex interplay between different mechanisms governing thermal transport in 2D materials with large phononic bandgaps. Our study offers valuable insights for designing innovative thermal management strategies based on strain. [ABSTRACT FROM AUTHOR]

This brief review covers the thermoelectric properties of one-dimensional materials, such as nanowires and nanotubes. The highly localised peaks of the electronic density of states near the Fermi levels of these nanostructured materials improve the Seebeck coefficient. Moreover, quantum confinement leads to discrete energy levels and a modified density of states, potentially enhancing electrical conductivity. These electronic effects, coupled with the dominance of Umklapp phonon scattering, which reduces thermal conductivity in one-dimensional materials, can achieve unprecedented thermoelectric efficiency not seen in two-dimensional or bulk materials. Notable advancements include carbon and silicon nanotubes and Bi3Te2, Bi, ZnO, SiC, and Si1−xGex nanowires with significantly reduced thermal conductivity and increased ZT. In all these nanowires and nanotubes, efficiency is explored as a function of the diameter. Among these nanomaterials, carbon nanotubes offer mechanical flexibility and improved thermoelectric performance. Although carbon nanotubes theoretically have high thermal conductivity, the improvement of their Seebeck coefficient due to their low-dimensional structure can compensate for it. Regarding flexibility, economic criteria, ease of fabrication, and weight, carbon nanotubes could be a promising candidate for thermoelectric power generation. [ABSTRACT FROM AUTHOR]

The development of thermally conductive polymer/boron nitride (BN) composites with excellent electrically insulating properties is urgently demanded for electronic devices. However, the method of constructing an efficient thermally conductive network is still challenging. In the present work, heterostructured multi-walled carbon nanotube-boron nitride (MWCNT-BN) hybrids were easily prepared using an electrostatic self-assembly method. The thermally conductive network of the MWCNT-BN in the thermoplastic polyurethane (TPU) matrix was achieved by the electrospinning and stack-molding process. As a result, the in-plane thermal conductivity of TPU composite films reached 7.28 W m−1 K−1, an increase of 959.4% compared to pure TPU films. In addition, the Foygel model showed that the MWCNT-BN hybrid filler could largely decrease thermal resistance compared to that of BN filler and further reduce phonon scattering. Finally, the excellent electrically insulating properties (about 1012 Ω·cm) and superior flexibility of composite film make it a promising material in electronic equipment. This work offers a new idea for designing BN-based hybrids, which have broad prospects in preparing thermally conductive composites for further practical thermal management fields. [ABSTRACT FROM AUTHOR]

Thermoelectric cooling materials based on Bi2Te3 have a long history of unsurpassed performance near room temperature. Recently, research into price‐competitive Mg3(Bi, Sb)2‐based materials are focused on replacing traditional cooling materials. Here, the thermoelectric properties of Mg3.2Bi1.998−xSbxTe0.002Cu0.005 (x = 0.0, 0.1, 0.2, 0.3, 0.4, and 0.5) polycrystalline compounds are investigated. In all temperature regions, electrical resistivity and Seebeck coefficient are increased with Sb concentration. The electronic transport properties of Sb‐alloyed compounds are maximized by synergistically combined band engineering approaches such as band structure change caused by lattice strain, increased electronic density of states, and chemical potential shift, leading to exceptionally high‐power factor values of over 3.0 mW m−1 K−2 at room temperature. Furthermore, with increasing Sb content, thermal conductivity values are systematically reduced due to the promotion of alloy scattering of phonons and suppression of the bipolar contribution. Consequently, these multiple approaches significantly enhance thermoelectric performance, resulting in an enhancement of thermoelectric figure‐of‐merit zT above 1.1 at 348–423 K. Additionally, a zTavg of 1.1 is recorded at 300–450 K, making it an unrivaled value among the reported n‐type Mg3Bi2‐based thermoelectric materials. Overall, this work demonstrates that Mg3Bi2‐based materials are more promising for thermoelectric cooling applications compared to Bi2Te3‐based materials. [ABSTRACT FROM AUTHOR]

Texturation and anisotropic performance of Ca 3 Co 4 O 9 -based ceramics fabricated by spark plasma sintering were reported, showing promising thermoelectric properties. With template seeds simultaneous additives, the high degree of texturing was obtained. Electrical resistivity decreased from 16.9 to 6.1 mΩ cm and Seebeck coefficient increased from 75.8 to 187.6 μV/K for the sample with 10 wt% templates, which were dominated by a synergistic combination of the grain orientation and grain boundary density. The obvious anisotropic power factors presented, mainly coming from the texturing characteristic. A low total thermal conductivity of 1.16 W/(m·K) were greatly suppressed by tuning broad wavelength phonon scattering, which was ascribed to the layered nanostructures at grain boundaries. Furthermore, the ZT value of 0.31 was obtained at 1073 K for the sample perpendicular to pressure direction, yielding 138 % enhancement compared with that of the other direction. The work confirmed clear evidence that the textured ceramics with template seeds addition have a great influence on thermoelectricity in oxides materials. [ABSTRACT FROM AUTHOR]

Analytic expressions for the absorption coefficient (AC) of a weak electromagnetic wave (EMW) in 2D Graphene under influence of strong laser radiation are calculated using the quantum kinetic equation (QKE) in the case of electron-optical phonon scattering in both the absence and presence of a magnetic field perpendicular to the graphene sheet. The dependence of the AC on the intensity E02 and the frequency Ω2 of a weak EMW, on the intensity E01 and the frequency Ω1 of a strong laser radiation, on the temperature T of the system is obtained. These results are investigated from low temperature to high temperature. These results are obtained from the QKE method, which broke the limit of the Boltzmann kinetic equations (only investigated in the high-temperature domain). Besides, the numerical results show that the AC of a weak EMW in 2D Graphene can have negative values. This demonstrates the possibility of increasing weak EMW by strong laser radiation in 2D Graphene. This is different from a similar problem in bulk semiconductors and the case without strong laser radiation. In the case of the presence of an external magnetic field, the numerical calculation results also show the appearance of the peak spectral lines that obey the magneto-phonon resonance conditions. The appearance of these resonance peaks provides a model illustrating the dependence of the Half-Width at Half Maximum (HWHM) on the external magnetic field. This is an important criterion for the fabrication of graphene-related electronic components and orientation for future experiments. [ABSTRACT FROM AUTHOR]

Nanomaterial phonon transport is crucial for miniaturized devices and superior thermophysical properties in condensed matter physics. Diamond nanosheets, applicable in nanoelectronics/optoelectronics, offer availability to explore dimensionality's impact on phonon transport. Raman spectroscopy is used to study the thermal conductivity (κ) of diamond nanosheets with a thickness below 100 nm. Results show a κ∼T−1$\kappa \sim {{T}^{ - 1}}$ law above 140 K, highlighting Umklapp phonon scattering. Despite the reduced thickness, κ (1100‐2000 W/mK) remains higher than metals and most semiconductors, showcasing diamonds' remarkable in‐plane heat transfer. Intriguingly, the research uncovers unique length‐dependent behavior κ∼log(L)$\kappa \sim {\mathrm{log}}( L )$, consistent with graphene, the two‐dimensional (2D) allotrope. This research offers insights into thermal transport in quasi‐2D nanosheets, with significant implications for nanoscale heat management and highly efficient thermal devices. [ABSTRACT FROM AUTHOR]

Understanding the origin of superconductivity in correlated two-dimensional materials is a key step in leveraging material engineering techniques for next-generation nanoscale devices. While it is widely accepted that phonons fluctuations only mediate conventional (s-wave) superconductivity, the common phenomenology of superconductivity in Bernal bilayer and rhombohedral trilayer graphene, as well as in a large family of graphene-based moiré systems, suggests a common superconducting mechanism across these platforms. In particular, in all these platforms some superconducting regions violate the Pauli limit, indicating unconventional superconductivity, naively ruling out conventional phonon-mediated pairing as the underlying mechanism. Here we combine first principles simulations with effective low-energy theories to investigate the superconducting mechanism and pairing symmetry in rhombohedral stacked graphene multilayers. We find that phonon-mediated superconductivity explains the main experimental findings, namely the displacement field and doping level dependence of the critical temperature, and the presence of two superconducting regions with different pairing symmetries that depend on the parent normal state. In particular, we find that intra-valley phonon scattering favors a triplet f-wave pairing when combined with electronic correlations stabilizing a spin- and valley-polarized normal state. We also propose a so far unexplored superconducting region at higher hole doping densities nh ≈ 4 × 1012 cm−2, and demonstrate how this highly hole-doped regime can be reached in heterostructures consisting of monolayer α-RuCl3 and rhombohedral trilayer graphene. Our findings promote phonon-mediated pairing as a strong contender to explain superconductivity across a wide range of graphene platforms, and demonstrate that phonons can, in fact, stabilize unconventional superconducting orders. [ABSTRACT FROM AUTHOR]

In both particle and wave descriptions of phonons, the dense, aperiodically arranged interfaces in aperiodic superlattices are expected to strongly attenuate thermal transport due to phonon-interface scattering or broken long-range coherence. However, non-trivial thermal conductivity is still observed in these structures. In this study, we reveal that incoherent modes propagating in the aperiodic superlattice can be converted, through interference, into coherent modes defined by an approximate dispersion relation. This conversion leads to high transmission across the aperiodic superlattice structure, which contains hundreds of interfaces, ultimately resulting in non-trivial thermal conductivity. Such incoherent-to-coherent mode-conversion behavior is extensively observed in periodic superlattices. This work suggests an effective strategy to manipulate the phonon dispersion relation through layer patterning or material choice, enabling precise control of phonon transmission across aperiodic superlattices. [ABSTRACT FROM AUTHOR]

Diamond has the known highest thermal conductivity of around 2000 W m−1 K−1 and is, therefore, widely used for heat dissipation. In practical applications, synthetic diamond microparticles are usually assumed to have similar thermal conductivity to that of bulk diamond because the particle size is larger than the theoretical phonon mean free path, so that boundary scattering of heat-carrying phonons is absent. In this report, we find that the thermal conductivity of diamond microparticles anomalously depends on their sizes. The thermal conductivity of diamond microparticles increases from 400 to 2000 W m−1 K−1 with the size growing from 20 to 300 μm. We attribute the abnormally strong size effect to the long-range defects during the growth process based on analysis of point defects, dislocations, and thermal penetration depth dependence of thermal conductivity. Our results play a vital role in the design of diamond composites and in the improvement of the thermal conductivity of synthetic diamonds. [ABSTRACT FROM AUTHOR]

The main bottleneck in obtaining high‐performance thermoelectric (TE) materials is identified as how to decouple the strong interrelationship between electrical and thermal parameters. Herein, a precise interface modification approach based on the powder atomic layer deposition (ALD) technology is presented to enhance the performance of CuNi alloys. ZnO and Al2O3 layers as well as their combinations are deposited on the surface of powders, typically in 10–100 ALD cycles, and their effects on the TE performance of bulks is thoroughly investigated. The enhancement of the Seebeck coefficient, caused by the energy filtering effect, compensates for the electrical conductivity deterioration due to the low electrical conductivity of oxide layers. Furthermore, the oxide layers may significantly increase the phonon scattering. Therefore, to reduce the resistivity of coating layer, a multilayer structure is deposited on the surface of powders by inserting Al2O3 into ZnO. The accurate microstructure characterization shows that the Al atoms diffused into ZnO and realized the doping effect after pressing. Al diffusion has the potential to increase the electrical conductivity and complexity of coating layers. Compared to pure CuNi, zT increases by 128% due to the decrease in resistivity and stronger phonon scattering in phase boundaries. [ABSTRACT FROM AUTHOR]

The quest for efficient thermoelectric materials has intensified with the advent of novel Janus monolayers exhibiting exceptional thermoelectric parameters. In this work, we comprehensively investigate the structural, electronic, transport, phonon, and thermoelectric properties of novel Janus γ -Pb 2 XY (X=S, Se; Y=Se, Te; X ≠ Y) monolayers using density functional theory combined with the Boltzmann transport equation. Our findings unveil the energetic, dynamic, thermal, and mechanical stability of these monolayers, along with their remarkable thermoelectric performance. Remarkably, the p-type γ -Pb 2 SeTe monolayer exhibits an outstanding figure of merit (ZT) of 6.88 at 800 K, attributed to its intrinsically low lattice thermal conductivity of 0.162 Wm - 1 K - 1 arising from strong phonon scattering, low group velocity, low phonon relaxation time, and a high Grüneisen parameter. Furthermore, these monolayers demonstrate high Seebeck coefficients and electrical conductivities, making them promising for efficient charge transport and thermoelectric energy conversion. Our results highlight the immense potential of Janus γ -Pb 2 XY monolayers as promising candidates for high-temperature thermoelectric applications and open up exciting avenues for further exploration of these novel two-dimensional materials in energy-related technologies. [ABSTRACT FROM AUTHOR]

Converting low-grade thermal energy into electrical energy is crucial for the development of modern smart wearable energy technologies. The free-standing films of PEDOT@Bi2Te3 prepared by tape-casting hold promise for flexible thermoelectric technology in self-powered sensing applications. Bi2Te3 nanosheets fabricated by the solvothermal method are tightly connected with flat-arranged PEODT molecules, forming an S-Bi bonded interface in the composite materials, and the bandgap is reduced to 1.63 eV. Compared with the PEDOT film, the mobility and carrier concentration of the composite are significantly increased at room temperature, and the conductivity reaches 684 S/cm. Meanwhile, the carrier concentration decreased sharply at 360 K indicating the creation of defect energy levels during the interfacial reaction of the composites, which increased the Seebeck coefficient. The power factor was improved by 68.9% compared to PEDOT. In addition, the introduction of Bi2Te3 nanosheets generated defects and multidimensional interfaces in the composite film, which resulted in weak phonon scattering in the conducting polymer with interfacial scattering. The thermal conductivity of the film is decreased and the ZT value reaches 0.1. The composite film undergoes 1500 bending cycles with a 14% decrease in conductivity and has good flexibility. This self-supporting flexible thermoelectric composite film has provided a research basis for low-grade thermal energy applications. [ABSTRACT FROM AUTHOR]

Here, we report the temperature-dependent electrical resistivity and thermopower of hole (Sr) and electron (Hf) doped LaCoO3 in the range of 303–753 K. With increasing temperature, the insulating behavior (303–503 K) with dominance of small polaron hopping to metallic transition (>503 K) is observed. The electron doped sample shows an insulating behavior (19.5 Ω cm) and positive thermopower (139 μV K−1) value due to the spin state blockade, i.e., electron hopping from high spin Co2+ to low spin Co3+ is strongly inhibited. The calculated weighted mobility ( μ W ) of 0.01 to 0.96 cm 2 V − 1 s − 1 validates the observed spin blockade mechanism in electron doped LaCoO3. The fluctuation of spin/orbital ordering and point defect scattering results in the low thermal conductivity of 0.5 W m − 1 K − 1 for Hf doped LaCoO3. The spin state blockade observed in the electrical resistivity and low lattice thermal conductivity reveals that spin state transition drives the thermoelectric response in Mott insulator LaCoO3. [ABSTRACT FROM AUTHOR]

The article presents a new concept of A 2 B 2 O 7 pyrochlore materials design dedicated to thermal barrier coating based on the simultaneous use of several structural mechanisms responsible for phonon wave scattering. The basis for these analyses is the La 2 O 3 -Gd 2 O 3 -ZrO 2 ternary system, in which a smaller Gd3+ gadolinium atom was introduced into the La 2 Zr 2 O 7 compound in the substitution position A, with the simultaneous introduction of an excess B atom (Zr4+) and its partial localisation in position A. This resulted in the cumulative effect of the difference in mass and radius of rare earth elements cations, with the simultaneous formation of a non-stoichiometric type of lattice and the rattling effect. Initially, this effect was achieved using substitution atoms with a much smaller radius, such as Tm3+ or Yb3+, but without creating non-stoichiometric structures. Such systems were also characterised by a strong tendency to decompose into pyrochlore and fluorite phases. Using a new approach, a phase-stable material with ultra-low thermal conductivity was obtained, with a two-phase structure, which, however, was not formed as a result of the compound's decomposition but is the result of the presence of excess Zr4+ and a shift in the ternary system to the two-phase region. As a result, a material with extremely low thermal conductivity and a course independent of temperature increase was obtained, which suggests the maximum level of crystal lattice defect. In addition, thermal conductivity was effectively reduced by using relatively cheap rare earth oxides, reducing their amount compared to pyrochlore compounds based on lanthanum with ytterbium or thulium. [ABSTRACT FROM AUTHOR]

As tellurides and selenides of Bismuth are extensively used thermoelectric materials in the low-temperature range with refrigeration application, A concerted effort is put forth to boost the ZT by co-doping the pristine Bi2Se3 with antimony (Sb) on cation end and tellurium (Te) on anion side of the compound. The double sintered solid-state reaction method is employed in the preparation of Bi2Se3 and (Bi1−xSbx)2Se2.7Te0.3 polycrystalline pellets, with x = 0.02, 0.04, and 0.06. The sample exhibits a rhombohedral structure with the space group of R 3 ¯ m. FESEM and EDAX analysis are used to confirm surface morphology and elemental composition of the produced samples. The thermoelectric measurements for the pristine and co-doped samples were conducted by the physical property measurement system as well as a considerable increase in the Seebeck coefficient of − 115 µV/K is observed for 0.02 doping of the Sb which is 4.2 times greater than as for pristine (S = − 28 µV/K). Higher concentration doping (x = 0.04, 0.06) has not reflected any Seebeck coefficient advancement. In contrast, the lowest total thermal conductivity at a low-temperature regime (< 50 K) is observed for x = 0.06 doping concentration which at near room temperature increases beyond the pristine thermal conductivity; whereas, x = 0.02, 0.04 doping concentration shows a decrement in total thermal conductivity at low, at room temperature region the values are almost equivalent to that of pristine. The co-doped samples' electrical resistivity is substantially less than pristine sample. The highest power factor of 3 × 10–4 µW/mK2 is obtained for the x = 0.02 sample. The highest ZT value for the x = 0.02 sample is almost 28 times more than a pristine sample. We conducted a study where we combined experimental and DFT methods to investigate thermoelectric properties incorporated into pristine and doped with antimony and tellurium on Bi2Se3. We have employed this combination to investigate the partial density of states, Seebeck coefficient, power factor using the Boltzmann transport equation. Theoretical thermoelectric data were derived and compared to experimental observations. Hence, using combined experimental and theoretical investigations helps to predict with higher accuracy of thermoelectric properties of semiconducting materials. [ABSTRACT FROM AUTHOR]

The emergent van der Waals semiconductor GaPS4 is heralding frontiers for gallium-based semiconductors. Despite its potential, the intricacies of its Raman spectrum and phonon heat transport remain elusive. In this research, experimental and theoretical methods are employed to give a comprehensive portrayal. The Raman spectra and phonon calculations obtained were cross-validated, affirming the study's credibility. A total of 28 Raman peaks were identified, with all phonon irreducible representations delineated. Advanced calculations unveiled notable shifts in the transition of GaPS4 from bulk to monolayer. During this process, phonons undergo a red shift, and the vibration contributions of different atoms change. The lifetime and group velocity of low wavenumber phonons are markedly reduced, suppressing the thermal conductivity in the monolayer. The thermal conductivity of GaPS4 bulk at 300 K is 0.5 W/m K, and 0.13 W/m K for monolayer, while the thermal conductivity in the cleavage direction is lower. These findings offer a detailed account of the complex Raman spectra and phonon thermal transport properties of GaPS4, setting the stage for its subsequent exploration and prospective applications in electronic and thermal devices, and contributing to enriching condensed matter theory of phonon thermal transport in van der Waals materials. [ABSTRACT FROM AUTHOR]

Nanostructured Ni-substituted Co1−xNixSb3 (0 ≤ x ≤ 0.08) samples were synthesized using a hydrothermal method. X-ray diffraction analysis confirmed the phase purity of the samples, and a secondary phase was observed in samples with higher Ni substitution ratios (x ≥ 0.06). SEM and TEM images reveal the spherical morphology of the samples with monodispersed particles. Different modes of optic phonon vibrations were observed in Raman spectra, and the intensity of the peaks increased with Ni content and slightly decreased in samples with x values ≥0.06. The electrical resistivity of the samples decreased with Ni content up to an x value of 0.06 and slightly increased in Co0.92Ni0.08Sb3 due to secondary phase formation. The positive Seebeck coefficient values of pure CoSb3 confirm that holes were the majority carriers, whereas the negative Seebeck coefficients of Co1−xNixSb3 samples reveal that Ni substitution enhanced electron concentration in the sample. Co0.96Ni0.04Sb3 exhibited a higher power factor compared with other samples due to its low resistivity. Ni substitution in CoSb3 effectively reduced lattice thermal conductivity (κL) as Co0.96Ni0.04Sb3 showed a lower κL of 2.0 W m−1 K−1 than that of the pure sample due to nanostructuring and the rattling effect of Ni. As a result, a figure of merit of 1.72 was achieved at 553 K for the Co0.96Ni0.04Sb3 sample. [ABSTRACT FROM AUTHOR]

The emergent van der Waals semiconductor GaPS4 is heralding frontiers for gallium-based semiconductors. Despite its potential, the intricacies of its Raman spectrum and phonon heat transport remain elusive. In this research, experimental and theoretical methods are employed to give a comprehensive portrayal. The Raman spectra and phonon calculations obtained were cross-validated, affirming the study's credibility. A total of 28 Raman peaks were identified, with all phonon irreducible representations delineated. Advanced calculations unveiled notable shifts in the transition of GaPS4 from bulk to monolayer. During this process, phonons undergo a red shift, and the vibration contributions of different atoms change. The lifetime and group velocity of low wavenumber phonons are markedly reduced, suppressing the thermal conductivity in the monolayer. The thermal conductivity of GaPS4 bulk at 300 K is 0.5 W/m K, and 0.13 W/m K for monolayer, while the thermal conductivity in the cleavage direction is lower. These findings offer a detailed account of the complex Raman spectra and phonon thermal transport properties of GaPS4, setting the stage for its subsequent exploration and prospective applications in electronic and thermal devices, and contributing to enriching condensed matter theory of phonon thermal transport in van der Waals materials. [ABSTRACT FROM AUTHOR]

The isotherms of the lattice thermal conductivity λL for the PbSe1-xTex semiconductor solid solutions (х = 0–0.045) were obtained in the temperature range T = (200–600) K. The λL(x) dependences exhibit a general trend to a decrease in λL with increasing x, but the peaks are observed near x = 0.007, 0.015 and 0.0025 indicating the presence of phase transformations. We associated the first peak with a percolation-type phase transition to the impurity continuum and estimated the critical index for λL within the framework of dynamic scaling theory. The second and third peaks were attributed to the self-organization processes in the PbSe1-xTex after the percolation threshold reaching. The effective cross-sections σs for phonon scattering by impurity (Te) atoms were determined experimentally and calculated theoretically using the Klemens theory. The data obtained are another confirmation of our assumption about the presence of such percolation-type phase transition in any solid solution. [ABSTRACT FROM AUTHOR]

Porous SiC ceramics with three different pore sizes (∼7, ∼45, and ∼98 μm) and two different porosities (∼54% and ∼63%) were prepared to investigate the effects of pore size on electrical and thermal properties of the porous ceramics. With an increase in pore size from ∼7 to ∼98 μm at the same porosity (∼54%), the electrical and thermal conductivities of the porous ceramics increased from ∼1.01 to ∼2.30 Ω−1·cm−1 and ∼14.3 to ∼26.2 W·m−1K−1, respectively. Similar trends have been obtained in the ceramics with ∼63% porosity. The porous SiC ceramic with larger pore size has smaller pore/strut interface area at the same porosity, which leads to less carrier scattering and phonon‐pore scattering at the pore/strut interfaces, resulting in higher electrical and thermal conductivities, respectively. These results suggest that the electrical and thermal properties of porous SiC ceramics can be successfully tuned by adjusting the pore size and porosity depending on the application. [ABSTRACT FROM AUTHOR]

In this article, a field‐plated and recessed gate III‐Nitride Nano‐HEMT developed on β‐Ga2O3 substrate is proposed and investigated for various performance characteristics over different temperatures. The 2DEG (Two Dimensional Electron Gas) dependence on temperature is critical for commercial utilization of GaN‐based HEMTs (high electron mobility transistors). Here, the temperature influence on 2DEG for proposed HEMT over the range of 300–400 K has been investigated. The results demonstrate that the 2DEG density of proposed HEMT reduces as temperature increases. It has been observed that phonon scattering results in a sharp decline in the mobility of 2DEG as temperature increases, which causes the electric field to decrease. It also exhibited that the cut‐off frequency decreased over the temperature changes from 300 to 400 K due to diminution in electron mobility. This research aims to contribute an extensive overview of proposed III‐Nitride Nano‐HEMT designed on a lattice‐matched substrate of β‐Ga2O3 to foster future research on the latest developments in this field. [ABSTRACT FROM AUTHOR]

Tuning the thermal transport properties of hybrid halide perovskites is critical for their applications in optoelectronics, thermoelectrics, and photovoltaics. Here, an effective strategy is demonstrated to modulate the thermal transport property of hybrid perovskites by halide alloying. A highly tunable thermal conductivity of mixed‐halide hybrid perovskites is achieved due to halide‐alloying and structural distortion. The experimental measurements show that the room temperature thermal conductivity of MAPb(BrxI1‐x)3 (x = 0─1) can be largely modulated from 0.27 ± 0.07 W m−1 K−1 (x = 0.5) to 0.47 ± 0.09 W m−1 K−1 (x = 1). Molecular dynamics simulations further demonstrate that the thermal conductivity reduction of hybrid halide perovskites results from the suppression of the mean free paths of the low‐frequency acoustic and optical phonons. It is found that halide alloying and the induced structural distortion can largely increase the scatterings of optical and acoustic phonons, respectively. The confined diffusion of MA+ cations in the octahedra cage is found to act as an additional thermal transport channel in hybrid perovskites and can contribute around 10–20% of the total thermal conductivity. The findings provide a strategy for tailoring the thermal transport in hybrid halide perovskites, which may largely benefit their related applications. [ABSTRACT FROM AUTHOR]

The electrical transport property of layered MoSe2 has a strong response to high pressure by enhancing the inter-layer interaction. However, the narrowed bandgap under high pressure will cause the bipolar effect (i.e., the thermally excited minority carriers contribute to a Seebeck coefficient with the opposite sign to the majority carriers) at high temperatures to degrade the thermoelectric (TE) performance. Hence, suppressing the bipolar effect is important to optimize the TE performance of MoSe2 under high pressure and high temperature (HPHT). In this study, the degradation of TE performance caused by the bipolar effect under HPHT in MoSe2 is investigated. It is found that in MoSe2, the electrical conductivity was improved significantly by pressure; however, the bipolar effect led to a significantly degraded Seebeck coefficient at high temperatures. By injecting massive carriers beforehand, the bipolar effect was suppressed to make a dominant type of p-type charge carries, achieving an increased Seebeck coefficient with increasing temperature, resulting in an improved power factor from 29.3 μW m−1 K−2 in MoSe2 to 285.7 μW m−1 K−2 in Mo0.98Nb0.02Se2 at 5.5 GPa, 1110 K. Combined with the reduced thermal conductivity by point defect scattering on phonons, a maximum Z T value of 0.11 at 5.5 GPa, 1110 K. This work highlights the significance of suppressing the bipolar effect under HPHT for optimizing TE performance in such layered semiconductors. [ABSTRACT FROM AUTHOR]

PtN4C2 is a recently predicted two-dimensional (2D) Dirac semimetal exhibiting significant topological quantum spin and valley Hall effects. Herein, we explore its topological phonon states and thermal transport properties from first-principles calculations. In terms of symmetry arguments, we predict the existence of multiple topologically protected phononic Dirac points in the frequency range of 0–20 THz, which are evidenced by the relevant irreducible representations and calculated nontrivial edge states on the (100) surface. In addition, anharmonic phonon renormalization is found to play a significant role in determining the phonon spectrum, especially for the out-of-plane flexural acoustic (ZA) branch. Moreover, we explicitly consider three-phonon scattering, four-phonon scattering, and phonon renormalization to predict the lattice thermal conductivity κl of PtN4C2, by solving the Boltzmann transport equation. With the incorporation of four-phonon scattering, we predict that the intrinsic κl is 68 W/mK at room temperature, which is reduced by about 45% as compared to the value obtained by only including three-phonon scattering. This reduction is found to arise mainly from the ZA phonons, whose contribution to κl is significantly suppressed by four-phonon scattering, due to the restriction of the mirror symmetry-induced selection rules on three-phonon processes. We also unveil that the presence of Dirac points steepens the surrounding phonon dispersion and thus greatly increases the phonon group velocities, thereby making a considerable contribution to κl. This work establishes a thorough understanding of intrinsic topological phonons and thermal transport in PtN4C2 and highlights the importance of phonon renormalization and higher-order anharmonicity in determining the phonon transport properties of 2D materials. [ABSTRACT FROM AUTHOR]

The author has formulated a qualitative method to determine the effective thermal conductivity variation in nanomaterials with respect to their dimension and size. The model includes the impact of shape, size, dimension and increased phonon scattering in nanomaterial due to the thermal resistance. In the present work, Guisbier’s top-down approach is used to obtain the thermal conductivity expression in terms of size and shape factor. The effective thermal conductivity of the nanomaterial is deduced using the effective medium approach that help to find the thermal conductivity in nanomaterial based on Kapitza thermal resistance effect. The model approach predicts the increment in the thermal conductivity of nanomaterial with size increment. The Kapitza thermal resistance in nanosolids results in increase in Phonon scattering in nanosolids with size reduction to nanoregime. The effective thermal conductivity is determined in AlN, GaN, GaAs, InAs and ZnO semiconducting compounds with respect to size in spherical and tetrahedral nanoparticles; cylindrical and parallelopiped nanowires and nanofilms. The model results obtained are compared with available experimental and simulated data. Good consistency between the compared results is observed in graphical representations. The model shows a drastic drop in effective thermal conductivity in nanosolids with their size reduction that increases the figure of merit in nanomaterials for using them in thermoelectric devices. [ABSTRACT FROM AUTHOR]

External pressure can significantly alter the transport coefficients, power factor, and figure of merit because of its direct influence on the electronic structure, electron–phonon, and phonon–phonon couplings. This study delves into the electronic and thermal transport properties of SnPS3${\rm SnPS}_3$ at external pressures up to 30 GPa using first‐principles calculations and Boltzmann transport theory. The electron–phonon relaxation time is computed within the electron–phonon‐averaged (EPA) approximation, enabling exploration beyond the constant relaxation time approximation. The first‐principles calculations reveal an indirect bandgap of 1.76 (without pressure) and 0.12 eV (30 GPa). The density functional perturbation theory calculations confirm the dynamic stability of SnPS3${\rm SnPS}_3$ at external pressure up to 30 GPa. The electronic transport properties are improved by more than one order of magnitude at 30 GPa, consistent with experimental observations. The Peierls–Boltzmann transport calculations demonstrate the room temperature lattice thermal conductivity of 0.22 (without pressure) and 7.4 Wm−1K−1${\rm Wm}^{-1}{\rm K}^{-1}$ (at 30 GPa). The results emanate that SnPS3${\rm SnPS}_3$ exhibits ZT$ZT$ of 0.71 at 900 K at a hole doping of 2×1020$\times 10^{20}$cm−3$\text{cm}^{-3}$ at zero pressure, which decreases with increasing pressure. The findings explore the effect of external pressure on both electronic and thermal transport properties of SnPS3${\rm SnPS}_3$, warranting further experimental exploration of thermal transport properties at higher pressures. [ABSTRACT FROM AUTHOR]

The pyrochlore oxide La 2 Hf 2 O 7 (LHO) has attracted extensive attention in thermal management applications. Accurate determination and comprehensive understanding of thermal conductivity (κ) stand as imperative prerequisites for the effective utilization and manipulation of LHO in various applications. In this study, with the assistance of machine learning interatomic potential, we investigate the microscopic mechanisms of phonon thermal transport in LHO crystals. Our findings show that the thermal transport in LHO defies a precise explication through the conventional framework of the Boltzmann transport equation (BTE) due to the emergence of diffusive phonon modes, engendered by strong anharmonicity. Using the state-of-the-art dual-phonon model incorporating both propagating and diffusive modes, we successfully reproduce the experimentally measured results in both magnitude and temperature dependence. It is also shown that the thermal conduction in LHO crystals is dominated by the propagating modes at low temperatures while by the diffusive modes at high temperatures, which synergistically lead to a low κ for LHO crystals. The novel insights into phonon thermal transport provide a stepping stone for regulating the thermal transport properties of LHO crystals. [ABSTRACT FROM AUTHOR]

Bi2Te3‐based materials have drawn much attention from the thermoelectric community due to their excellent thermoelectric performance near room temperature. However, the stability of existing n‐type Bi2(Te,Se)3 materials is still low due to the evaporation energy of Se (37.70 kJ mol−1) being much lower than that of Te (52.55 kJ mol−1). The evaporated Se from the material causes problems in interconnects of the module while degrading the efficiency. Here, we have developed a new approach for the high‐performance and stable n‐type Se‐free Bi2Te3‐based materials by maximizing the electronic transport while suppressing the phonon transport, at the same time. Spontaneously generated FeTe2 nanoinclusions within the matrix during the melt‐spinning and subsequent spark plasma sintering is the key to simultaneous engineering of the power factor and lattice thermal conductivity. The nanoinclusions change the fermi level of the matrix while intensifying the phonon scattering via nanoparticles. With a fine‐tuning of the fermi level with Cu doping in the n‐type Bi2Te3–0.02FeTe2, a high power factor of ~41 × 10−4 Wm−1 K−2 with an average zT of 1.01 at the temperature range 300–470 K are achieved, which are comparable to those obtained in n‐type Bi2(Te,Se)3 materials. The proposed approach enables the fabrication of high‐performance n‐type Bi2Te3‐based materials without having to include volatile Se element, which guarantees the stability of the material. Consequently, widespread application of thermoelectric devices utilizing the n‐type Bi2Te3‐based materials will become possible. [ABSTRACT FROM AUTHOR]

Polymeric thermal switches that can reversibly tune and significantly enhance their thermal conductivities are desirable for diverse applications in electronics, aerospace, automotives, and medicine; however, they are rarely achieved. Here, we report a polymer-based thermal switch consisting of an end-linked star-shaped thermoset with two independent thermal conductivity tuning mechanisms—strain and temperature modulation—that rapidly, reversibly, and cyclically modulate thermal conductivity. The end-linked star-shaped thermoset exhibits a strain-modulated thermal conductivity enhancement up to 11.5 at a fixed temperature of 60 °C (increasing from 0.15 to 2.1 W m−1 K−1). Additionally, it demonstrates a temperature-modulated thermal conductivity tuning ratio up to 2.3 at a fixed stretch of 2.5 (increasing from 0.17 to 0.39 W m−1 K−1). When combined, these two effects collectively enable the end-linked star-shaped thermoset to achieve a thermal conductivity tuning ratio up to 14.2. Moreover, the end-linked star-shaped thermoset demonstrates reversible tuning for over 1000 cycles. The reversible two-way tuning of thermal conductivity is attributed to the synergy of aligned amorphous chains, oriented crystalline domains, and increased crystallinity by elastically deforming the end-linked star-shaped thermoset. The need for reversible yet sizable thermal conductivity tuning in bulk materials impedes practical thermal switch design. Here, the authors report a scalable polymer which achieves a reversible 14 × tuning ratio via strain and temperature modulation. [ABSTRACT FROM AUTHOR]

The emergence of various topological semimetal states presents a novel opportunity for enhancing the efficiency of thermoelectric transport. This study introduces a recipe to improve the thermoelectric (TE) performance in topological materials containing single‐pair Weyl points (SP WPs) fermions and phonons. The recipe focuses on two key factors contributing to the enhancement of TE performance: the increase in the density of states to achieve a high power factor, and the introduction of additional phonon scattering to reduce the lattice thermal conductivity. The proposed recipe is confirmed in a half‐metallic SP WPs material BaNiIO6 through first‐principles methods. An enhanced density of states arises near the energy of the SP WPs in BaNiIO6, leading to a peak power factor connected to the complex Fermi surface due to the degeneracy of Weyl pockets in energy. Furthermore, it is shown that the SP WPs phonons in BaNiIO6 possess a high scattering rate and can likely contribute to the low lattice thermal conductivity, especially when two crossing points in SP WPs do not degenerate in frequency. The new recipe can be used for discovering high‐performance thermoelectric materials in the future by utilizing the transport advantages of degenerate‐in‐energy SP WPs fermions and non‐degenerate‐in‐frequency SP WPs phonons. [ABSTRACT FROM AUTHOR]

PtN4C2 is a recently predicted two-dimensional (2D) Dirac semimetal exhibiting significant topological quantum spin and valley Hall effects. Herein, we explore its topological phonon states and thermal transport properties from first-principles calculations. In terms of symmetry arguments, we predict the existence of multiple topologically protected phononic Dirac points in the frequency range of 0–20 THz, which are evidenced by the relevant irreducible representations and calculated nontrivial edge states on the (100) surface. In addition, anharmonic phonon renormalization is found to play a significant role in determining the phonon spectrum, especially for the out-of-plane flexural acoustic (ZA) branch. Moreover, we explicitly consider three-phonon scattering, four-phonon scattering, and phonon renormalization to predict the lattice thermal conductivity κl of PtN4C2, by solving the Boltzmann transport equation. With the incorporation of four-phonon scattering, we predict that the intrinsic κl is 68 W/mK at room temperature, which is reduced by about 45% as compared to the value obtained by only including three-phonon scattering. This reduction is found to arise mainly from the ZA phonons, whose contribution to κl is significantly suppressed by four-phonon scattering, due to the restriction of the mirror symmetry-induced selection rules on three-phonon processes. We also unveil that the presence of Dirac points steepens the surrounding phonon dispersion and thus greatly increases the phonon group velocities, thereby making a considerable contribution to κl. This work establishes a thorough understanding of intrinsic topological phonons and thermal transport in PtN4C2 and highlights the importance of phonon renormalization and higher-order anharmonicity in determining the phonon transport properties of 2D materials. [ABSTRACT FROM AUTHOR]

Following recent molecular dynamic simulations [M. Dinpajooh and A. Nitzan, J. Chem. Phys. 153, 164903 (2020)], we theoretically analyze how the phonon heat transport along a single polymer chain may be affected by varying the chain configuration. We suggest that phonon scattering controls the phonon heat conduction in strongly compressed (and tangled) chain when multiple random bends act as scattering centers for vibrational phonon modes, which results in the diffusive character of heat transport. As the chain is straightening up, the number of scatterers decreases, and the heat transport acquires nearly ballistic character. To analyze these effects, we introduce a model of a long atomic chain made out of identical atoms where some atoms are put in contact with scatterers and treat the phonon heat transfer through such a system as a multichannel scattering problem. We simulate the changes in the chain configurations by varying the number of the scatterers and mimic a gradual straightening of the chain by a gradual reducing of the number of scatterers attached to the chain atoms. It is demonstrated, in agreement with recently published simulation results, that the phonon thermal conductance shows a threshold-like transition from the limit where nearly all atoms are attached to the scatterers to the opposite limit where the scatterers vanish, which corresponds to a transition from the diffusive to the ballistic phonon transport. [ABSTRACT FROM AUTHOR]

The energy band structure is crucial for solid insulation research. The traditional thermally stimulated current is used mostly for direct trap estimation but has some limitations, which can be overcome by the space charge decay method. With the help of a modified pulsed-electro acoustic system, we perform the test under different low temperatures and obtain a more comprehensive band spectrum including shallow traps and different polarities. This study chooses isotactic polypropylene (PP) to investigate in a temperature range of −120 to 20 °C. Signal processing and recovery are considered. Two basic trap estimation methods are compared and the one based on the modified isothermal relaxation current theory is used here. The electron and hole trap densities near different electrode interfaces are considered in the experiment. In the preliminary results, it is found that the traps tend to move toward a shallow direction with a decrease in temperature. A model of the retrapping process caused by phonon scattering is put forward to explain the results. The retrapping possibility is, therefore, assumed to follow a power relation with temperature. An attempt to rectify the trap depth is performed on such a model by numerical approximation and reaches the result that the retrapping possibility may be dependent upon the second power of temperature. Finally, the broadband energy spectrum is calculated after correction. In the normalized coordinate system, the traps in PP are mainly distributed in a deep range; few shallow traps are found maybe because the space charge density is low. [ABSTRACT FROM AUTHOR]

In this work, we show that the use of silica nanoparticles improves the imaging and 3D-morphological measurement down to nanometer thicknesses of fixed cells in solution with picosecond ultrasonics (PU). Synchronized ultrafast fs-laser pulses are used to generate coherent acoustic phonons (CAPs) that evoke the Brillouin light scattering and enable the recording of the time-resolved Brillouin oscillations along with the propagation of the acoustic nanopulses through a thin transparent cell in solution. Silica nanoparticles, whose size matches the phonon wavelength at the frequency of the Brillouin scattering in the solution, are used to strongly scatter the CAPs in the solution. Suppressing the Brillouin signature of the surrounding liquid, this protocol improves significantly the PU imaging and makes it possible to measure the mechanical properties of a transparent cell, including the thin peripheral region where the thickness is less than the Brillouin wavelength, equal to half the probe light wavelength in the cell, and where crucial interaction of the cell with its surroundings occurs. We present experimental evidence of the considerable improvement in the cartography of the entire cell using nanoparticles. The intricate frequency dependence of Brillouin scattering and of resonances for a very thin cell is analyzed using a semi-analytical model leading to the challenging measurement of the 3D-morphology of the immersed cell at thicknesses down to 1 / 9 of the optical wavelength. [ABSTRACT FROM AUTHOR]

In this study, near- and off-resonance Raman spectra of cadmium sulfide (CdS) quantum rods (NRs) and 4-mercaptobenzoic acid (4-MBA) adsorbed CdS NRs are reported. The envelopes of characteristic optical phonon modes in the near-resonance Raman spectrum of CdS NRs are deconvoluted by following the phonon confinement model. As compared with off-resonant Raman spectra, optical phonon modes scattering cross section is amplified significantly in near-resonance Raman spectra through the Fröhlich interaction. The Huang–Rhys factor defining the strength of the Fröhlich interaction is estimated (∼0.468). Moreover, the adsorption of different concentrations of 4-mercaptobenzoic acid (4-MBA) onto CdS NRs produces surface strain in CdS NRs originating due to surface reconstruction and consequently blue and red shifts in off-resonance (514.5 nm) Raman spectra depending on the concentration of 4-MBA. These consequences are attributed to compressive and tensile strains, respectively. Relative to bulk CdS powder as the reference, strain in CdS NRs increases with decreasing 4-MBA concentrations. In off-resonance Raman spectra of 4-MBA adsorbed CdS NRs, the full width at half maxima of phonon modes (1-LO and 2-LO) and intensity ratio I2-LO/I1-LO increase with decreasing 4-MBA concentration. [ABSTRACT FROM AUTHOR]

The depth-dependent recovery of silicon thermal conductivity was achieved after the recrystallization of silicon that had been partially amorphized due to ion implantation. Transmission electron microscopy revealed nanoscale amorphous pockets throughout a structurally distorted band of crystalline material. The minimum thermal conductivity of as-implanted composite material was 2.46 W m−1 K−1 and was found to be uniform through the partially amorphized region. X-ray diffraction measurements reveal 60% strain recovery of the crystalline regions after annealing at 450 °C for 30 min and almost full strain recovery and complete recrystallization after annealing at 700 °C for 30 min. In addition to strain recovery, the amorphous band thickness reduced from 240 to 180 nm after the 450 °C step with nanoscale recrystallization within the amorphous band. A novel depth-dependent thermal conductivity measurement technique correlated thermal conductivity with the structural changes, where, upon annealing, the low thermal conductivity region decreases with the distorted layer thickness reduction and the transformed material shows bulk-like thermal conductivity. Full recovery of bulk-like thermal conductivity in silicon was achieved after annealing at 700 °C for 30 min. After the 700 °C anneal, extended defects remain at the implant projected range, but not elsewhere in the layer. Previous results showed that high point-defect density led to reduced thermal conductivity, but here, we show that point defects can either reform into the lattice or evolve into extended defects, such as dislocation loops, and these very localized, low-density defects do not have a significant deleterious impact on thermal conductivity in silicon. [ABSTRACT FROM AUTHOR]

We report the thermal conductivity of amorphous, cubic, and hexagonal Ge2Sb2Te5 using time-domain thermoreflectance from 80 to 500 K. The measured thermal conductivities are 0.20 W m−1 K−1 for amorphous Ge2Sb2Te5, 0.63 W m−1 K−1 for the cubic phase, and 1.45 W m−1 K−1 for the hexagonal phase at room temperature. For amorphous Ge2Sb2Te5, the thermal conductivity increases monotonically with temperature when T < 300 K, showing a typical glass-like temperature dependence, and increases dramatically after heating up to 435 K due to partial crystallization to the cubic phase. For hexagonal Ge2Sb2Te5, electronic contribution to thermal conductivity is significant. The lattice thermal conductivity of the hexagonal phase shows a relatively low value of 0.47 W m−1 K−1 at room temperature and has a temperature dependence of T−1 when T > 100 K, suggesting that phonon–phonon scattering dominates its lattice thermal conductivity. Although cubic Ge2Sb2Te5 has a similar grain size to hexagonal Ge2Sb2Te5, its thermal conductivity shows a glass-like trend like that of the amorphous phase, indicating a high concentration of vacancies that strongly scatter heat-carrying phonons. These thermal transport mechanisms of Ge2Sb2Te5 polymorphs help improve the thermal design of phase change memory devices for more energy-efficient non-volatile memory. [ABSTRACT FROM AUTHOR]

In this paper, a series of S 0. 0 5 Co4Sb 1 1. 6 Te 0. 4 samples were prepared by high pressure and high temperature (HPHT) method under different pressures. The synthesis time was shortened from several days to 0.5 h. Te doping and S filling simultaneously optimized the thermal and electrical transport properties of the CoSb3 materials. We found a porous architecture containing rich grain boundaries, different grain sizes, nano- to micrometer-sized pores, and a large number of dislocations, which can scatter a wide spectrum of phonons. Seebeck coefficient α , electrical resistivity ρ , and thermal conductivity κ were measured between 295 K and 773 K. The minimum thermal conductivity of S 0. 0 5 Co4Sb 1 1. 6 Te 0. 4 synthesized at 3.0 GPa was 1.23 Wm − 1  K − 1 , and its maximum zT value reached 1.07 at 773 K, especially the lattice thermal conductivity was as low as 0.49 Wm − 1  K − 1 . [ABSTRACT FROM AUTHOR]

Electron-piezoelectric phonon interaction provides a significant extrinsic channel for energy relaxation in a graphene sheet placed on a polar substrate. We report in this paper our analytical and numerical investigations on energy relaxation rate and power loss density in graphene sheet on a polar substrate considering the electron-piezoelectric phonon scattering channel in the Boltzmann transport approach. We overcome the earlier crude approximations made to achieve the reported analytical results and compare the obtained results for their compliance with the numerical findings for the graphene sheet on the GaAs substrate. The obtained analytical expression for energy relaxation rate is valid for all temperatures and electron energies. The analytical result for power loss density limits its validity for low electron densities (< 1 0 1 2 cm − 2). It is observed that the relaxation rate due to surface piezoelectric phonons in graphene on GaAs substrate is directly proportional to temperatures above ∼ 1 0 K , below which temperature independence is seen. Also, it is observed that the relaxation rate is linearly dependent on electron energy, E k at low temperatures, and E k independent at high temperatures. Moreover, the relaxation rate is electron density-independent for all (low to high) temperatures. The seemingly odd (from earlier reported behavior) temperature-independent, linearly dependent E k and n independent relaxation rate behavior for low temperatures is attributed to the approximation used so far in the phononic statistical occupation factor in deriving the relaxation rate in the low-temperature Bloch-Gruneisen (BG) regime. In undoped graphene, we have found that the power loss behavior follows a crossover from T e 5 to T e 4 behavior while moving from low (∼ 2 0 K) to high (∼ 1 0 0 0 K) electron temperature. This behavior contradicts the study by Zhang et al. [Phys. Rev. B 87, 075443 (2013)] and M. Ansari [Physica E: Low Dimens. Syst. Nanostruct. 131, 114722 (2021)] which reported low-temperature BG behavior of T e 3 . This behavior is again attributed to using BG regime approximation for statistical occupation factors. Our findings are in agreement with the experimental work by Chen et al. [Nature Nanotechnol.  3, 206 (2008)] and You et al. [Appl. Phys. Lett. 115, 043104 (2019)]. [ABSTRACT FROM AUTHOR]

In this study, Non-Equilibrium Molecular Dynamics (NEMD) simulation is employed to investigate the phonon thermal conductivity (PTC) of Sn/hBN van der Waals heterostructures with different vacancy-induced defects. We deliberately introduce three types of vacancies in Sn/hBN bilayer point vacancies, bivacancies, and edge vacancies at various concentrations ranging from 0.25% to 2%, to examine their effects on PTC across temperatures from 100 K to 600 K. The key findings of our work are (i) PTC declines monotonically with increasing vacancy concentration for all types of vacancies, with a maximum reduction of ∼62% observed at room temperature compared to its pristine form. (ii) The position of defects has an impact on PTC, with a larger decrease observed when defects are present in the hBN layer and a smaller decrease when defects are in the Sn layer. (iii) The type of vacancy also influences PTC, with point vacancies causing the most substantial reduction, followed by bivacancies, and edge vacancies having the least effect. A 2% defect concentration results in a ∼62% decrease in PTC for point vacancies, ∼51% for bivacancies, and ∼32% for edge vacancies. (iv) Finally, our results indicate that for a given defect concentration, PTC decreases as temperature increases. The impact of temperature on thermal conductivity is less pronounced compared to the effect of vacancies for the defective Sn/hBN bilayer. The presence of vacancies and elevated temperatures enhance phonon-defect and phonon–phonon scattering, leading to changes in the phonon density of states (PDOS) profile and the distribution of phonons across different frequencies of Sn/hBN bilayer, thus affecting its thermal conductivity. This work offers new insights into the thermal behavior of vacancy-filled Sn/hBN heterostructures, suggesting potential pathways for modulating thermal conductivity in bilayer van der Waals heterostructures for applications in thermoelectric, optoelectronics, and nanoelectronics in future. [ABSTRACT FROM AUTHOR]