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We here report the electronic structure calculation of GaInSe3 and GaInTe3 monolayers with the P3m1 (no. 156) space group. The electronic structure and thermoelectric properties of the monolayers are calculated through the Vienna Ab initio Simulation Package and BoltzTraP2 codes. The dynamic and thermodynamic stabilities were verified by calculating their phonon spectra and simulating ab initio molecular dynamics. The monolayers were found to have a direct bandgap, with both PBE + SOC and HSE06 + SOC potentials. The lattice thermal conductivity of GaInTe3 monolayer calculated using Phono3py code shows ultra-low values due to enhanced phonon–phonon scattering. Combining electrical and thermal transport, the values have been evaluated. Importantly, the p-type GaInTe3 has excellent thermoelectric properties at 700 K, with a z T value of 2, indicating that the p-type GaInTe3 has potential application in the field of thermoelectricity. [ABSTRACT FROM AUTHOR]

Hafnia (HfO2) is a potential candidate for the high-k gate dielectrics in next-generation high-power electronics. Its thermal transport properties, which determine the performance of these related high-power electronics, are critical while rarely investigated. Here, the thermal transport properties of HfO2 in a wide temperature range of 300–2000 K with a phase transition between monoclinic and tetragonal phases at ∼1765 K, are systematically studied based on the temperature-dependent effective potential landscapes with both propagating and coherence thermal transport considered. It is found that the cage-like structure of monoclinic HfO2 results in the avoid crossing in the phonon band structures, which increases the three-phonon scattering largely. Some phonon modes with significant scattering matrix can have relatively larger 3ph and 4ph scattering rates in tetragonal HfO2. Consequently, the thermal conductivity of HfO2 is only 11.95–1.72 W/mK at 300–2000 K. Our results further show that propagating phonon channels dominate the thermal transport in HfO2 and contribute at least 70% to the total thermal conductivity. The rest of the thermal conductivity of HfO2 results from the coherence thermal transport channels, which is caused by the overlap of phonons. Four-phonon scatterings are found to be significant for the thermal transport in tetragonal HfO2, which can result in a thermal conductivity reduction of ∼50%. Our results here advance the understanding of the thermal transport in HfO2, which may benefit the performance optimization of HfO2-related electronics. [ABSTRACT FROM AUTHOR]

The carbon nano-peapod is a representative structure with interlayer van der Waals (vdW) interactions, in which encapsulated fullerene molecules play a critical role in modulating the transport properties of the carbon nanotubes (CNTs). In particular, their influence on the thermal transport characteristics has been the focal point of considerable attention. In this study, we trained an accurate machine learning potential for fullerene-encapsulated CNTs based on the efficient NEP model to investigate their thermal properties. Using equilibrium molecular dynamics simulation along with the spectral decomposition method for thermal conductivity, we find that the thermal conductivity of fullerene-encapsulated CNTs is roughly 55 % lower than that of empty CNTs, aligning with experimental observations for CNT bundles with fullerene encapsulation [Kodama et al., Nat. Mater. 16, 892 (2017)]. The research suggests that weak vdW interactions between both the fullerene and CNTs, as well as between fullerene molecules themselves, hinder phonon propagation. The encapsulated fullerene contributes to an increase in phonon scattering within the CNTs, ultimately leading to a reduction in thermal conductivity. We utilized machine learning potential to investigate the structure of fullerene-encapsulated CNTs and their heat transport property. This approach provides valuable insights for performance research of complex systems featuring interlayer vdW interactions. [ABSTRACT FROM AUTHOR]

The continuous updating and iteration of electronic devices brings about a significant accumulation of heat. It is urgent to enhance the thermal properties of polymer‐based composites to alleviate the heat dissipation problem in the microelectronics industry. In this paper, the hot drawing process was introduced to increase the crystallinity of ultra‐high molecular weight polyethylene (UHMWPE) fiber and improve its thermal conductivity. The ultra‐high molecular weight polyethylene fiber/epoxy resin (UHMWPE fiber/Epoxy) composites with high thermal conductivity were prepared by compositing UHMWPE fiber with epoxy resin under vacuum conditions. Due to the good crystallinity of the UHMWPE fiber (86%), an efficient thermal conduction path is provided for phonons in the axial direction along the fibers. The results show that the thermal conductivity of the composites reaches a maximum of 3.51 W/mK (in‐plane), which is 17.47 times higher than that of the epoxy resin (0.19 W/mK). The thermography pictures indicate that the composites have better heat transfer capacity with an increase in the draw ratio (λ). In addition, the composites also have the characteristics of low density and low electrical conductivity. These researches will provide a new idea for the preparation of all‐polymer composites with high thermal properties. Highlights: A hot drawing process was introduced to increase the crystallinity of UHMWPE fiber for improving thermal conductivity.High crystallinity facilitates the reduction of phonon scattering and the transmission of thermal energy by phonons.The obtained polymer composites exhibit an ultra‐high in‐plane thermal conductivity. [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]

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]

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]

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]

BiCuSeO, an oxide thermoelectric material with a superlattice structure, presents the advantages of affordability, low toxicity, and environmental friendliness. However, its intrinsic low electrical conductivity has impeded its possible applications. To address this challenge, we put tiny PbZr 0.52 Ti 0.48 O 3 (PZT) with varying weight percentages (x = 0, 5, 7, 9, 11) into BiCuSeO (BCSO) to fabricate thermoelectric nanocomposites. Through the spark plasma sintering process, PZT particles underwent in-situ decomposition, generating nano-sized second phases such as PbO 2 , TiO 2 , and PbZrO 3 , which are homogenously distributed within BCSO matrix (validated by XRD and TEM). The introduced PbO 2 , TiO 2 , and PbZrO 3 second phases served a dual purpose: inhibiting the grain growth of BCSO and introducing additional nano-grain boundaries. This resulted in more effective phonon scattering sites, thereby reducing lattice thermal conductivity. Simultaneously, the Pb element derived from PZT decomposition was doped into the Bi site of the BCSO matrix, causing a reduction in the band gap of BCSO from 0.49 eV to 0.388 eV and a significant increase in carrier concentration. Consequently, this doping enhanced the electrical conductivity of BCSO-based composites, with the composite with 11 wt% PZT additive amount exhibiting a remarkable 318-fold increase, reaching 550 S/cm compared to pristine BCSO. Notably, the composite with 7 wt% PZT additive amount achieved an exceptionally low lattice thermal conductivity of 0.333 W m−1 K−1 at 823 K. Through the synergistic optimization of electrical and thermal transport properties, the BCSO-based composite with 7 wt% PZT additive amount obtained a ZT value of ∼0.9 at 873 K, representing a 2.45-fold increase compared to pristine BiCuSeO. This straightforward method presents a cost-effective and scalable approach to enhance the thermoelectric performance of various materials, opening new avenues for potential commercial applications. [ABSTRACT FROM AUTHOR]

Complex intermetallics usually exist as second phases in metal alloys. How these second phases can affect the thermal conductivity of alloys is generally unknown because the intrinsic thermal transport properties of these complex intermetallic compounds are quite less explored. In this work, we propose a computational framework based on first-principles calculations to study the electron and phonon thermal transport in complex intermetallics. Two typical intermetallics, i.e., MgZn2 and Mg4Zn7, are studied as prototypes. The rigorous mode-level first-principles calculations are first carried out to study the thermal transport of MgZn2. The calculations not only provide accurate thermal conductivity results, but also allow to prove that the constant relaxation time approximation and the Slack model work quite well in complex intermetallics. Then these two models are combined with first-principles calculations to predict the thermal transport properties for Mg4Zn7. Our results show that the directional average thermal conductivities for MgZn2 and Mg4Zn7 are 53.9 and 21.9 W/mK, significantly smaller than those of their elemental counterparts. Electrons are found to be the main heat carriers in these compounds, leading to a nearly temperature-independent thermal conductivity. Phonon thermal conductivity is negligible due to large unit cells and weak metallic bondings. Our work provides reliable thermal conductivity values for MgZn2 and Mg4Zn7. The computational framework developed in this work can also be further extended to study the electrical and thermal transport of other complex intermetallics. [ABSTRACT FROM AUTHOR]

Complex intermetallics usually exist as second phases in metal alloys. How these second phases can affect the thermal conductivity of alloys is generally unknown because the intrinsic thermal transport properties of these complex intermetallic compounds are quite less explored. In this work, we propose a computational framework based on first-principles calculations to study the electron and phonon thermal transport in complex intermetallics. Two typical intermetallics, i.e., MgZn2 and Mg4Zn7, are studied as prototypes. The rigorous mode-level first-principles calculations are first carried out to study the thermal transport of MgZn2. The calculations not only provide accurate thermal conductivity results, but also allow to prove that the constant relaxation time approximation and the Slack model work quite well in complex intermetallics. Then these two models are combined with first-principles calculations to predict the thermal transport properties for Mg4Zn7. Our results show that the directional average thermal conductivities for MgZn2 and Mg4Zn7 are 53.9 and 21.9 W/mK, significantly smaller than those of their elemental counterparts. Electrons are found to be the main heat carriers in these compounds, leading to a nearly temperature-independent thermal conductivity. Phonon thermal conductivity is negligible due to large unit cells and weak metallic bondings. Our work provides reliable thermal conductivity values for MgZn2 and Mg4Zn7. The computational framework developed in this work can also be further extended to study the electrical and thermal transport of other complex intermetallics. [ABSTRACT FROM AUTHOR]

Strain provides an additional mechanism in tuning the thermal/electrical properties of nanostructures and therefore has triggered lots of interest in recent years. However, experimental research about the strain effect on the thermal conductivity of nanowires is still limited, especially in the low-temperature range, which is important in understanding the physics of strain-induced regulation in thermal conductivity. Here, we present thermal transport measurements of bent silicon carbide nanowires at temperatures ranging from 20 to 300 K. Reduction in thermal conductivity compared to their straight counterparts is observed. More specifically, the relative change is up to 55% at 20 K and descends with temperature, which is due to the inhomogeneous strain-induced phonon scattering. This study will deepen the understanding of thermal properties in nanostructures with strain. [ABSTRACT FROM AUTHOR]

This study investigates spatially resolved phonon-mediated thermal transport across nano-sized grains and grain boundaries (GBs) in 3C-SiC using molecular dynamics (MD) simulations. This investigation involves controlling the complete range of inter-grain misorientation tilt angles (θ = 0°–90°) and nanoscale grain sizes (d = 2.18–130.77 nm). The grain boundary energy and interfacial thermal transport are found to be highly θ -sensitive and asymmetric with respect to θ = 45° due to the low symmetry associated with two interpenetrating diatomic SiC fcc lattices. When adjacent grains are tilted at θ = 14.25°, the interfacial heat conduction is highly suppressed compared to other θ values, especially for larger grains. The most stable atomic configuration of the GB region associated with the minimal GB energy results in the highest suppression of heat conduction across the GB interface. Spatially resolved thermal anisotropy reveals a strong GB-mediated nanoscale hydrodynamic phonon Poiseuille effect when heat flows parallel to the GB planes, as shown by our perturbed MD study. With the reduction of d , the intra-grain and inter-GB thermal conductivities decrease due to the enhanced phonon scattering from interfaces, but the difference between these conductivities becomes negligible for the heat flow normal to the GB planes. It is envisioned that nanoscale spatially resolved control of thermal energy will provide useful guidance to engineer nanocrystalline ceramics with tunable interfacial thermal properties. [ABSTRACT FROM AUTHOR]

The order-disorder transition (ODT) of RE zirconate (RE 2 Zr 2 O 7) has received much attention due to its potential applications in the design of thermal barrier coatings (TBCs). A series of high entropy RE zirconates (RE = La, Sm, Gd, Er and Lu) were designed and synthesized in order to regulate the fluorite-pyrochlore phases, and to investigate the effect of phase composition on the microstructures and performances. The results showed that the sintering temperature, as well as equivalent ion radius, played an important role in regulating the phase transformation of fluorite-pyrochlore. The coexistence of pyrochlore-fluorite phases not only can result in the decrease in grain size but also increased the lattice strain of each phase, thereby enhancing the phonon scattering and contributing to the reduction in the thermal conductivity. The CMAS corrosion resistance was mainly related to phase compositions, and the thicknesses of reaction layer decreased gradually with the increasing fluorite phase content. The results will provide theoretical guidance for the microstructural design of high entropy RE zirconates as next generation TBC materials in future. [ABSTRACT FROM AUTHOR]

Thermal transport properties of metallic nanowires are crucial to the near-junction heat dissipation of transistors. However, the understanding of the size-dependent thermal conductivity of these advanced interconnect metals is still limited. In this work, we select nine candidate metals and investigate the size effect on thermal transport properties by the mode-level first-principles method combining with the Boltzmann transport equation. Their thermal conductivity, the phonon contribution, and the Lorenz ratio in nanowires with characteristic size from 3 to 30 nm are analyzed. While all these metals have lower bulk thermal conductivity than Cu, we find some of these metals have larger thermal conductivity with characteristic size smaller than 10 nm. We identified that their smaller electron mean free path is the key factor. Moreover, the contribution of phonon thermal conductivity is smaller than 25% to total thermal conductivity. The Lorenz ratio is found to be slightly larger than the Sommerfeld value, mainly due to the phonon contribution. This work can provide important guidance for selecting advanced interconnects in the development of next-generation integrated circuits. [ABSTRACT FROM AUTHOR]

The experimental investigations focus on the thermoelectric and structural properties of newly synthesized Hf1.75Ti0.25FeNiSb2-xInx (x = 0.05 and 0.1) alloys, which are double half-Heusler alloys. The objective is to determine the impact of altering the production method from ball milling to melt spinning. Two of the samples were synthesized utilizing distinct techniques: melt spinning, arc melting, and spark plasma sintering. In contrast, the other two samples were created by ball milling instead of melt spinning. The X-ray diffraction technique was used to determine the crystal structures of all the samples. The face-centered cubic structure was identified as the primary crystallization phase for all the samples. The manufactured samples were determined to be uniform. Thermoelectric properties were investigated across a wide temperature range of 300 to 870 K. The thermal properties of the ball-milled samples were superior to those of the melt-spun samples due to the presence of larger pores, which enhanced phonon scattering. The Hf1.75Ti0.25FeNiSb1.9In0.1 alloy, which was subjected to ball milling, achieved the greatest thermoelectric figure of merit value of 0.38 at a temperature of 870 K. [ABSTRACT FROM AUTHOR]

The effect of defects on the thermal properties of Ψ-Graphene Nanotubes (Ψ-GNTs) is investigated in this study using Molecular Dynamics simulations. The results reveal that the thermal properties of Ψ-GNTs are profoundly impacted by the presence of defects. Specifically, a significant reduction in thermal conductivity is observed with increasing defect concentrations. This reduction is attributed to the scattering of phonons by the defects, which leads to increased phonon–phonon interactions and decreased thermal transport efficiency. Furthermore, the effect of temperature on the thermal properties of defective Ψ-GNTs is investigated. The findings demonstrate a nonlinear decrease in thermal conductivity with increasing temperature. [ABSTRACT FROM AUTHOR]

The stacking of 2D layered materials can be an effective tool to modulate low-dimensional electronic structures and transport properties. In this work, using first-principles calculations, the thermal transport properties of a GeS bilayer are systematically investigated by solving the phonon Boltzmann transport equation. Various stacking configurations for bilayer GeS are introduced, and two dynamically stable structures are confirmed. The results indicate that the thermal transport property of the GeS bilayer can be dramatically suppressed due to a decreased phonon relaxation time, which is dependent on the stacking patterns and interlayer distances. The underlying phonon transport mechanisms and the stacking effects on the lattice thermal conductivity for bilayer GeS are further revealed through a comparative study among monolayer, bilayer, and bulk GeS. In addition, the in-plane anisotropy of the thermal transport properties is also enhanced for the GeS bilayer, which is also found to be dependent on the stacking pattern. The significantly suppressed thermal conductivity for the GeS bilayer evaluated in this work implies great potential for 2D multilayer-based thermoelectric devices and applications. [ABSTRACT FROM AUTHOR]

The importance of higher-order anharmonic effects on thermal transport has recently been demonstrated in highly symmetrical 2D materials with large acoustic–phonon (A–O) gap. However, the phonon scattering and the thermal transport properties in low-symmetry structures remain ambiguous. In this work, we employed moment tensor potential and Boltzmann transport equation to investigate phonon thermal transport properties of 1T′-ReS2 and 2H-WS2. We show that the mechanism of four-phonon scattering in 1T′-ReS2 is quite different from that in 2H-WS2. In 1T′-ReS2, the four-phonon scattering can reduce the thermal conductivity by up to 40.29%, even in the absence of an acoustic-optical phonon bandgap. The strong four-phonon scattering in 1T′-ReS2 is attributed to A–O phonon scattering mediated by abundant flattening optical phonon modes. However, in 2H-WS2, the strong four-phonon scattering is attributed to the presence of a large A–O phonon bandgap. Our work suggests that considering the four-phonon scattering is essential for calculating the thermal conductivity of 2D materials, even in the absence of an A–O phonon gap. [ABSTRACT FROM AUTHOR]

It is difficult to obtain X2-type rare-earth monosilicates that have the advantages of low thermal conductivity and a thermal expansion coefficient that matches that of ceramic matrix composites, and thus, the efficient use of these materials in extreme environments is challenging. In this study, we developed a novel component regulation method, which significantly reduced thermal conductivity and helped achieve a suitable thermal expansion coefficient for monosilicates. Monosilicates have low thermal diffusion coefficients mainly due to the effect of extrinsic phonon scattering mechanisms. We analyzed different extrinsic phonon scattering mechanisms associated with point defect, disorder, grain boundary, lattice distortion, dislocation, and symmetry. • A variety of monosilicates with suitable coefficients of thermal expansion were synthesized. • The thermal conductivity of monosilicates was significantly reduced. • The various extrinsic phonon scattering mechanisms related to point defect, disorder, and more were analyzed. [ABSTRACT FROM AUTHOR]

The usage of carbon fibers (CFs) for high‐temperature applications has been increasing in recent years. However, the determination of thermal properties at high temperatures is a challenging task. In this study, the thermal conductivity of two different types of CF having a diameter in the range from 5–7 μ m, as a function of temperature, was examined by using the optothermal Raman method. Raman spectroscopy was first used to obtain the structural organization and structural homogeneity of the fibers. Then, owing to the fact that Raman spectra are sensitive to laser excitation power and external temperature, Raman spectroscopy was used as a contactless thermometer to determine the local temperature rise of the fibers. A formula was derived by solving the heat diffusion equation for cylindrical fibers and a set of boundary conditions, similar to the experimental conditions, which allows accurate estimation of longitudinal thermal conductivity. The results are discussed in relation with the phonon scattering theory and can be attributed to the combined effect of scattering from defects. The radiative and convective heat losses were estimated, and their influence on thermal conductivity was also determined. [ABSTRACT FROM AUTHOR]

Thermal transport through various nanowires has attracted extensive attention in the past two decades. Nanowires provide an excellent platform to dissect phonon transport physics because one can change the wire size to impose systematically varying boundary conditions that can help to distinguish the contributions of various scattering mechanisms. Moreover, novel confinement phenomena beyond the classical size effect promise opportunities to achieve highly desirable properties. Based on a summary of research progresses in nanowire thermal properties, we discuss more intriguing observations due to the classical size effect, coupling between mechanical and thermal properties, and divergent thermal conductivity as a result of conversion from three-dimensional to one-dimensional phonon transport, showcasing the superdiffusive thermal transport phenomenon. We hope that these discussions could provide a new perspective on further exploring thermal transport in nanowires, which may eventually lead to breakthroughs such as achieving thermal conductivity values higher than that of any known materials. [ABSTRACT FROM AUTHOR]

Balancing the contradictory relationship between thermoelectric parameters, such as effective mass and carrier mobility, is a challenge to optimize thermoelectric performance. Herein, the exceptional thermoelectric performance is realized in GeTe through collaboratively optimizing the carrier and phonon transport via stepwise alloying Pb and CuSbSe2. The formation energy of Ge vacancy is efficiently bolstered by alloying Pb, which reduces carrier density and carrier scattering to maintain superior carrier mobility in GeTe. Additionally, CuSbSe2, acting as an n‐type dopant, further modulates carrier density and validly equilibrates carrier mobility and effective mass. Accordingly, the promising power factor of 45 µW cm−1 K−2 is achieved at 723 K. Meanwhile, point defects are found to significantly suppress phonons transport to descend lattice thermal conductivity by Pb and CuSbSe2 alloying, which barely impacts the carrier mobility. A combination with superior carrier mobility and lower lattice thermal conductivity, a maximum ZT of 2.2 is attained in Ge0.925Pb0.075Cu0.005Sb0.005TeSe0.01, which corresponds to a 100% promotion compared with that of intrinsic GeTe. This study provides a new indicator for optimizing carrier and phonon transport properties by balancing interrelated thermoelectric parameters. [ABSTRACT FROM AUTHOR]

Balancing the contradictory relationship between thermoelectric parameters, such as effective mass and carrier mobility, is a challenge to optimize thermoelectric performance. Herein, the exceptional thermoelectric performance is realized in GeTe through collaboratively optimizing the carrier and phonon transport via stepwise alloying Pb and CuSbSe2. The formation energy of Ge vacancy is efficiently bolstered by alloying Pb, which reduces carrier density and carrier scattering to maintain superior carrier mobility in GeTe. Additionally, CuSbSe2, acting as an n‐type dopant, further modulates carrier density and validly equilibrates carrier mobility and effective mass. Accordingly, the promising power factor of 45 µW cm−1 K−2 is achieved at 723 K. Meanwhile, point defects are found to significantly suppress phonons transport to descend lattice thermal conductivity by Pb and CuSbSe2 alloying, which barely impacts the carrier mobility. A combination with superior carrier mobility and lower lattice thermal conductivity, a maximum ZT of 2.2 is attained in Ge0.925Pb0.075Cu0.005Sb0.005TeSe0.01, which corresponds to a 100% promotion compared with that of intrinsic GeTe. This study provides a new indicator for optimizing carrier and phonon transport properties by balancing interrelated thermoelectric parameters. [ABSTRACT FROM AUTHOR]

The lattice thermal conductivity of graphene is evaluated using a microscopic model that takes into account the lattice's discrete nature and the phonon dispersion relation within the Brillouin zone. The Boltzmann transport equation is solved iteratively within the framework of three-phonon interactions without taking into account the four-phonon scattering process. The Umklapp and normal collisions are treated rigorously, thereby avoiding relaxation-time and long-wavelength approximations. The mechanisms of the failures of these approximations in predicting the thermal transport properties are discussed. Evaluation of the thermal conductivity is performed at different temperatures and frequencies and in different crystallite sizes. Reasonably good agreement with the experimental data is obtained. The calculation reveals a critical role of out-of-plane acoustic phonons in determining the thermal conductivity. The out-of-plane acoustic phonons contribute greatly and the longitudinal and transverse acoustic phonons make small contributions over a wide range of temperatures and frequencies. The out-of-plane acoustic phonons dominate the thermal conductivity due to their high density of states and restrictions governing the anharmonic phonon scattering. The selection rule severely restricts the phase space for out-of-plane phonon scattering due to reflection symmetry. The optical phonon contribution cannot be neglected at higher temperatures. Both Umklapp and normal processes must be taken into account in order to predict the phonon transport properties accurately. [ABSTRACT FROM AUTHOR]

For low-temperature thermoelectric applications, a bulk-phase inorganic/organic composite is prepared by introducing a conducting polymer, which is recognized as a potential organic thermoelectric material, into a representative inorganic thermoelectric material (n-type Bi2Te3). A conducting polymer, PEDOT:PSS, was chosen to prepare the Bi2Te3/PEDOT:PSS composite, wherein an intimate interface was formed between Bi2Te3 and PEDOT:PSS. The work function difference between Bi2Te3 and PEDOT:PSS created an energy barrier at the interface, possibly facilitating selective charge carrier transport depending on the energy levels of the carrier (i.e., energy filtering effect), thereby contributing to an enhancement in the Seebeck coefficient. The composite exhibited a completely different bipolar conduction tendency from pristine Bi2Te3, inducing a significant variation in the temperature dependence of the Seebeck coefficient. Furthermore, the interface may affect the carrier and phonon scattering probabilities, resulting in a considerable reduction in thermal conductivity. The composite adjustment was intensively studied to regulate the electrical and thermal properties using the energy filtering effect along with the carrier and phonon scattering probabilities, resulting in a noticeably enhanced thermoelectric performance. The temperature dependence of the performance was effectively adjusted using the bipolar conduction tendency, thereby affording the Bi2Te3/PEDOT:PSS composite exhibiting consistently high ZT values over the wide temperature range of 25–275 °C. The thermoelectric performance of Bi2Te3/PEDOT:PSS was competitive with that of previously reported high-performance n-type Bi2Te3-based analogs. The Bi2Te3/PEDOT:PSS composite is a promising n-type candidate for diverse low-temperature thermoelectric applications as a p-type Bi2Te3 counterpart. [ABSTRACT FROM AUTHOR]

High-performance thermoelectric (TE) properties of pristine Sn-based colusites are investigated theoretically. A recent experimental article [Bourgès et al., J. Am. Chem. Soc. 140, 2186 (2018)] showed how structural disordering reduced the lattice thermal conductivity in Cu 26 V 2 Sn 6 S 32 and improved the TE figure of merit (ZT). In this article, it is observed that low energy soft optical phonons and the vacancy defect play a crucial role in reducing thermal conductivity. An ultra-low lattice thermal conductivity 0.35 Wm − 1 K − 1 is observed in Cu 26 V 2 Sn 6 Se 32. It is seen that mass variance perturbation and number of vacancies are important to tune the thermal and electrical properties. Though the electrical conductivity decreases with the number of vacant sites, the Seebeck coefficient enhances due to the reduction in carrier concentration. The detailed study of thermoelectric properties of Cu 26 V 2 Sn 6 Se 32 with Se vacancies points to enhanced ZT values of 0.34 at 300 K, which is ∼ 15 times greater than ZT of Cu 26 V 2 Sn 6 S 32. A maximum ZT of 1.68 at 755 K is predicted for Cu 26 V 2 Sn 6 Se 32 with Se vacancies, which is the highest to date reported for Sn-based colusites. [ABSTRACT FROM AUTHOR]

Nanostructured semiconductors are promising candidates for thermoelectric materials owing to their superior thermal insulating properties over their bulk counterparts. In this study, a one-dimensional, crystalline nanostructure synthesized by sintering Si nanoparticles, called Nano Particle Chain (NPC) structures, is proposed. The structure is systematically analyzed for its thermal transport properties and compared with the nanowire counterparts. Both classical molecular dynamics and lattice dynamics tools were employed to evaluate lattice thermal conductivity (k) and to perform phonon mode level decomposition. A marked reduction in the phonon relaxation time of the NPC structure was observed indicating possible effects of phonon-boundary/constriction scatterings. This has resulted in a two-order reduction in k in NPC structures over bulk Si. Further, one order reduction of k of NPC structures was attained with respect to a nanowire of the same constriction size, indicating the effectiveness of the mismatch of particle and constriction diameters as an efficient thermal suppression mechanism. With the addition of a second material of different mass, the NPC structures can be further diversified to core/shell configurations. It was also identified that a non-monotonic variation of k exists, with a minimum in core/shell NPC structures. This effect is materialized by using a Ge-like fictitious material to coat the original Si nanoparticles, owing to competing effects of two phonon suppression mechanisms. Moreover, these core/shell NPC structures are compared with previously reported diameter modulated core/shell nanowire structures [E. Blandre et al., Phys. Rev. B, 91, 115404 (2015)] to highlight their capability to enhance the thermoelectric performance over conventional one-dimensional nanostructure configurations. [ABSTRACT FROM AUTHOR]

Based on the combination of first-principles calculations and Boltzmann transport equation, we investigated the thermal transport properties of K 3 AuO and predicted a figure of merit ZT = 2.01 at 700 K with p-type doping. Such a high thermoelectric efficiency can be attributed to the ultra-low lattice thermal conductivity with a value of 0.48 Wm − 1 K − 1 at 300 K, and detailed research shows that the low lattice thermal conductivity arises from the small phonon group velocity and high scattering rates; moreover, the figure of merit ZT of p-type doped K 3 AuO can be maintained at around 2 in a relatively wide carrier concentration of 5.5 × 10 20 – 1.2 × 10 21 cm − 3 , which demonstrates the stable thermoelectric properties of K 3 AuO. [ABSTRACT FROM AUTHOR]

The effects of length, diameter, temperature, and axial strain on the thermal conductivity of armchair and zigzag WS 2 nanotubes are systematically investigated by nonequilibrium molecular dynamics simulations. It is found that the thermal conductivity gradually increases with the increase in the length, while it is insensitive to nanotube diameter variation. The thermal conductivity of armchair and zigzag WS 2 nanotubes is remarkably reduced as temperature increases due to the increment of phonon–phonon scattering and reduction of the phonon mean free path. In addition, compressive strain can increase thermal conductivity due to increased contributions from low-frequency phonons, while the opposite is true in the case of tensile strain. The chirality has a slight influence on the thermal transport properties of the WS 2 nanotube. [ABSTRACT FROM AUTHOR]

A new melt mixing and in‐situ exfoliation method based on the synergy of multi‐source pulsating flow and phase transition (MSPFPT) was reported. The corresponding device was also developed, and the structure and mixing process of the mixer were introduced in detail. High‐density polyethylene (HDPE)/expanded graphite (EG) composites were prepared via this new mixer, and microstructure and thermal properties of the composites were comprehensively investigated. Morphological analyses demonstrate that MSPFPT method promotes the efficient exfoliation and uniform dispersion of EG. The well‐exfoliated EG layers form more thermal conductive paths in the composites prepared by MSPFPT, increasing thermal conductivity from 0.47 of pure HDPE to 1.16 W/(m·K) with 9 wt.% EG. The crystallinity degree of HDPE is increased by 11.1%. The increment of crystallinity reduces phonon scattering, which further confirms that MSPFPT method can significantly improve the thermal performance. The research provides a practical strategy for fabricating high‐performance composites filled with layered fillers. [ABSTRACT FROM AUTHOR]

Silicon carbide (SiC) is a promising material for thermoelectric power generation. The characterization of thermal transport properties is essential to understanding their applications in thermoelectric devices. The existence of stacking faults, which originate from the "wrong" stacking sequences of Si–C bilayers, is a general feature of SiC. However, the effects of stacking faults on the thermal properties of SiC are not well understood. In this study, we evaluated the accuracy of Tersoff, MEAM, and GW potentials in describing the thermal transport of SiC. Additionally, the thermal conductivity of 3C/4H-SiC nanowires was investigated using non-equilibrium molecular dynamics simulations (NEMD). Our results show that thermal conductivity exhibits an increase and then saturation as the total lengths of the 3C/4H-SiC nanowires vary from 23.9 nm to 95.6 nm, showing the size effect of molecular dynamics simulations of the thermal conductivity. There is a minimum thermal conductivity, as a function of uniform period length, of the 3C/4H-SiC nanowires. However, the thermal conductivities of nanowires weakly depend on the gradient period lengths and the ratio of 3C/4H. Additionally, the thermal conductivity of 3C/4H-SiC nanowires decreases continuously from compressive strain to tensile strain. The reduction in thermal conductivity suggests that 3C/4H-SiC nanowires have potential applications in advanced thermoelectric devices. Our study provides insights into the thermal transport properties of SiC nanowires and can guide the development of SiC-based thermoelectric materials. [ABSTRACT FROM AUTHOR]

The structural, electronic, thermal and lattice thermal transport properties of the three hypothetical quaternary Heusler alloys FeRuTiX (X=Si, Ge, Sn) were investigated with the aid of first‐principles calculations. All compounds were found to be semiconducting with a small indirect band gap. Flat bands near the conduction band edge and degenerate multi‐bands near the valance band edge suggest that these systems should exhibit both large Seebeck coefficients and good electrical conductivity. The analysis of the calculated vibrational spectra showed that the three compounds are thermodynamically stable. The computed lattice thermal conductivity indicates that among the three compounds that of FeRuTiSn is rather low at high temperature. Indeed, a low lattice thermal conductivity (∼3.5 Wm−1 K−1 at 1000 K) together with a small electronic band gap (0.51 eV) with an appropriate electronic structure (disperse and flat bands) render FeRuTiSn a promising candidate as a high‐temperature thermoelectric material. [ABSTRACT FROM AUTHOR]

In this research work, for the first time, the thermal transport properties of the natural Azerbaijani bentonites (Gobu and Atyali) as well as their Multi-Walled Carbon NanoTube/Gobu and Multi Walled Carbon Nano Tube/Atyali ceramic composites were investigated, their application abilities were studied, and the initial mechanism for explaining the thermal properties of these nanocomposites was studied. A laser flash technique was used to determine the thermal conductivity and thermal diffusivity of the prepared nanocomposites. The nanocomposites were prepared by an irreversible dispersion method that was developed by our research group. The highest thermal conductivity and thermal diffusivity were observed for 16% MWCNT-containing nanocomposites. The highest values of thermal conductivity and thermal diffusivity are κ = 1.3 W·(m·K−1) at T = 498 K, a = 1.539 × 10–6 m2·s−1 at T = 543 K for Gobu/x MWCNT (x = 16%) and κ = 0.97 W·(m·K−1) at T = 473 K, a = 1.013 × 10–6 m2·s−1 at T = 300 K for Atyali/x MWCNT (x = 16%) ceramic composites, respectively, and are mostly limited by phonon scattering within the bundles, by MWCNT and natural bentonite ceramic matrix interfaces, formed structure types of MWCNT networks. Experimental results prove that the cross-bar structure of MWCNTs inside Atyali matrices affects thermal conductivity negatively in comparison to the horizontally aligned structure of MWCNTs inside Gobu matrices. The electrical conductivity of these ceramic nanocomposites was significantly increased (for Gobu/x MWCNT (x = 16%) − 284 S·m−1 and for Atyali/x MWCNT 89.8 S·m−1). As these nanocomposites are electrically and thermally conductive at the same time, they can potentially be used as non-corrosive electrodes for electrolysis processes, as substrates like coolers for electronic devices with less heat release, and as heating elements for coveralls and for heating apartments. [ABSTRACT FROM AUTHOR]

The investigation of thermal transport is crucial to the thermal management of modern electronic devices. To obtain the thermal conductivity through solution of the Boltzmann transport equation, calculation of the anharmonic interatomic force constants has a high computational cost based on the current method of single-point density functional theory force calculation. The recent suggested machine learning interatomic potentials (MLIPs) method can avoid these huge computational demands. In this work, we study the thermal conductivity of two-dimensional MoS2-like hexagonal boron dichalcogenides (H-B2 VI 2; VI = S, Se, Te) with a combination of MLIPs and the phonon Boltzmann transport equation. The room-temperature thermal conductivity of H-B2S2 can reach up to 336 W⋅m−1⋅K−1, obviously larger than that of H-B2Se2 and H-B2Te2. This is mainly due to the difference in phonon group velocity. By substituting the different chalcogen elements in the second sublayer, H-B2 VIVI ′ have lower thermal conductivity than H-B2 VI 2. The room-temperature thermal conductivity of B2STe is only 11% of that of H-B2S2. This can be explained by comparing phonon group velocity and phonon relaxation time. The MLIP method is proved to be an efficient method for studying the thermal conductivity of materials, and H-B2S2-based nanodevices have excellent thermal conduction. [ABSTRACT FROM AUTHOR]

This paper studies thermal transport in nanoporous silicon with a significant specific surface area. First, the equilibrium molecular dynamics approach was used to obtain the dependence of thermal conductivity on a specific surface area. Then, a modified phonon transport kinetic theory-based approach was developed to analyze thermal conductivity. Two models were used to evaluate the phonon mean free path in the porous materials. The first model assumes that the dependence of the mean free path only relies on the specific surface area, and the second one also considers the mean free path variation with the porosity. Both approaches approximate molecular dynamics data well for the smaller porosity values. However, the first model fails for highly porous matrixes, while the second one matches well with molecular dynamics simulations across all considered ranges of the porosities. This work illustrates that the phonon mean free path dependence with the porosity/volume fraction of composite materials is essential for describing thermal transport in systems with significant surface-to-volume ratio. [ABSTRACT FROM AUTHOR]

Zirconium diboride ceramics as one of the main members of ultrahigh‐temperature ceramics are capable of being used as structural components at ultrahigh temperatures. Entropy adjusting is a newly developed approach to improving the properties of ceramics. In this work, a series of ZrB2‐based solid solution ceramics with different mixing entropies, formulated (ZrxTiyNbyTay)B2 (x =.25,.85,.925,.9625, 1; x + 3y = 1), were prepared by adjusting the content of other diborides. Diboride solid solution powders were synthesized by boro/carbothermal reduction process and then densified by spark plasma sintering. The results show that the formation of a single‐phase solid solution is independent of the mixing entropy in (ZrxTiyNbyTay)B2 system. The addition of other diborides into ZrB2 is beneficial to reduce the particle size of the synthesized powder and promote the densification process. The dense sintered samples with higher mixing entropy have finer grain size, higher hardness, and modulus. The (Zr0.25Ti0.25Nb0.25Ta0.25)B2 ceramic has the highest hardness of 31 GPa and a modulus of 682 GPa. Severe lattice distortion in samples with higher mixing entropy will result in increased phonon scattering and lower thermal conductivity. [ABSTRACT FROM AUTHOR]

In this study, we prepared a homogeneous fine powder of barium titanate (BaTiO3, BT) doped with different concentrations of strontium (x = 0, 0.05, 0.125, 0.15, 0.20, and 0.3) and having the composition Ba1-xSrxTiO3 (barium strontium titanate, BSrxT). XRD patterns and Rietveld refinement revealed the existence of a single tetragonal phase structure for BSrxT, x = 0–20%, and a single cubic structure for BSr30%T. The physical properties of the pure and doped mixtures were studied. The results showed that the addition of strontium to the physical properties of BaTiO3, including the apparent porosity, bulk density, linear shrinkage, and water absorption have been changed when increasing the Sr content. Moreover, the inclusion of 15% Sr in BaTiO3 increases the apparent porosity and water absorption of the sample to 6.2 and 28.5%, respectively. The optical properties were investigated by Ultraviolet–visible spectroscopy and it was found that the optical band gap decreases significantly with increasing Sr concentration, from 3.10 for pure BaTiO3 to 2.46 eV for the BSr30%T compound. The thermal conductivity measurements showed that the doping mechanism and the increased temperature have a significant effect on the thermal conductivity results of the fabricated ceramic materials. Therefore, it was found that the value of thermal conductivity increases with increasing Sr doping and at higher temperatures. A correlated behavior of optimum values is observed in band gap energy, absorption, and thermal conductivity which can be exploited for thermo-optical applications. [ABSTRACT FROM AUTHOR]

Layered Bi-misfit cobaltates, such as Bi2Sr2Co2Oy, are the natural superlattice of an electrically insulating rocksalt (RS) type Bi2Sr2O4 layer and electrically conducting CoO2 layer, stacked along the crystallographic c-axis. RS and CoO2 layers are related through charge compensation reactions (or charge transfer). Therefore, thermoelectric transport properties are affected when doping or substitution is carried out in the RS layer. In this work, we have shown improved thermoelectric properties of spark plasma sintered Bi2Sr2-xCaxCo2Oy alloys (x = 0, 0.3 and 0.5). The substitution of Ca atoms affects the thermal properties by introducing point-defect phonon scattering, while the electronic conductivity and thermopower remain unaltered. [ABSTRACT FROM AUTHOR]

Charge transport in electrostatically doped poly[benzimidazobenzophenanthroline]‐BBL thin films in a field‐effect transistor geometry were investigated in the temperature range 150 K < T < 370 K. At low temperatures activation and hopping transport mechanisms dominated, while phonon scattering dominated at high temperatures. The activation energies (EA) were found to lie in the range 140 meV < EA < 400 meV implying the existence of deep traps within the polymer bandgap of 1.8 eV. Two quasi‐linear dependencies of EA on the gate voltage (Vg) were observed with EA decreasing as Vg increased. An unexpected "metallic‐like" transport characteristic appeared for T > 335 K which depended on Vg. Enhanced electron delocalization combined with increased carrier density could be responsible for this "metallic‐like" behavior. Our results show that the existence of deep traps with multiple energy distributions, combined with increased carrier density led to the unusual temperature dependence of charge transport observed in BBL. [ABSTRACT FROM AUTHOR]

As a kind of energy crisis‐alleviating material, thermoelectric (TE) materials have attracted the attention of researchers for decades. However, TE materials are still not widely available and one reason is the mismatched performance of n‐type and p‐type materials. In this work, a strategy to boost n‐type Bi2Te2.7Se0.3 crystal by adding CuS nanoparticles through spark plasma sintering (SPS) is reported. The insertion of CuS NPs disperses in the BTS matrix brings the interfaces between CuS and BTS, which can effectively enhance the Seebeck coefficient and decrease the thermal conductivity by decreasing the carrier concentration and promoting the phonon scattering. As a result, the highest ZT value of 0.89 at 393 K is realized with 0.8 wt% CuS NPs doping, which is 1.37 times that of pure BTS crystal. Our work of adding CuS NPs into pure BTS to form interfaces offers a convenient approach for improving n‐type thermal materials with both optimized electrical properties and thermal properties. [ABSTRACT FROM AUTHOR]

Here, we report the thermal transport properties of lead telluride (PbTe)1−x(AgBiTe2)x (x = 0.05 and 0.15) alloys. It is found that the prominent peak in lattice thermal conductivity at 15 K for PbTe disappears after forming solid solution with AgBiTe2, exhibiting a typical glass-like thermal transport behavior. The high energy phonons are scattered by the point defects induced by cationic disorder, while the appearance of soft vibrational modes arises from Ag atoms acting like Einstein oscillators (ΘE1 = 5.4 K, ΘE2 = 67.3 K), which substantially affects the lattice thermal conductivity. Further with nanostructuring, the mid-frequency phonons are scattered by the high-density disc-like Ag2Te precipitates. As a result, an ultralow lattice thermal conductivity (≤1.0 W m−1 K−1) for (PbTe)0.85(AgBiTe2)0.15 is obtained, which is the lowest value ever reported to date for the PbTe-based TE materials. Our work highlights a synthetic route to achieve glass-like lattice thermal conductivity in PbTe over the entire temperature range. [ABSTRACT FROM AUTHOR]

Cationic doping is mainly used to improve the performance of rocksalt‐structured GeTe thermoelectric materials. However, its counterpart anionic doping is scarcely facilitated. Here, a comprehensive discussion is provided on doping at the anion site of rocksalt‐structured thermoelectric materials, surrounding its influence on bonding mechanisms, carrier and phonon transport characteristics, and thermoelectric figure‐of‐merit. To verify the viewpoint, a modified flux‐assist method is adopted to synthesize anionic Iodine (I) doped GeTe samples, which show comparably optimized electrical and thermal properties with that of cationic Antimony (Sb) or Bismuth (Bi) doped GeTe samples. Further combining cationic Bi and anionic I co‐doping, an enhanced figure‐of‐merit from 0.8 in pristine GeTe to 2.5 at 675 K can be realized in 8% (Bi and I) co‐doped GeTe, which corresponds to a maximum heat‐to‐electricity conversion efficiency of 14.6% under a temperature difference of 430 K. This study rationalizes the influence of anionic doping on the electrical and thermal properties of the rocksalt‐structured materials, which serves as an effective yet previously neglected strategy toward high‐performance GeTe thermoelectrics. [ABSTRACT FROM AUTHOR]

We presented a comprehensive study of electronic properties and phonon thermal transport properties in layered WX2 (X = Se, Te) using first-principles calculations combined with density functional perturbation theory (DFPT). Our results indicated that the spin–orbit coupling (SOC) and biaxial strains have significant effects on the band gaps and band alignments of the bilayer WX2 (X = Se, Te), and the d-orbital of the W atom played a dominant role at the valence and conduction band edge positions. We found that the band gaps decreased with the increase of strain and WTe2 have the transition from indirect band gap to direct band gap at 2% strain. We also calculated their lattice thermal conductivities k l , group velocities, cumulative thermal conductivities k c along the x and y directions, and scattering rates at room temperature. The calculated k l along x and y directions of WSe2 are 70.81 and 78.38 W/m K, respectively, whereas those of WTe2 were relatively low (55.05 W/m K along x-direction and 59.97 W/m K along y-direction), which mainly originated from their relatively smaller phonon group velocities and atomic weights. Two materials exhibited that k l , k c and group velocities in the y-direction were higher than those in the x-direction. We also investigated the size dependence of the k c and contributions of different acoustic and optical branches to the total k l . It was found that the nanostructure may be efficient to reduce k l . [ABSTRACT FROM AUTHOR]

The layered solid electrolyte Li2ZrCl6 and Li metal electrodes have a very good contact stability, but the thermal transport properties of Li2ZrCl6 are still unclear. Here, we systematically study the intrinsic lattice thermal conductivity (κp) of Li2ZrCl6 using the machine-learning potential approach based on first-principles calculations combined with the Boltzmann transport theory. The results show that the κp of Li2ZrCl6 at room temperature is 3.94 W/mK along the in-plane (IP) direction and 1.05 W/mK along the out-plane (OP) direction, which means that the κp is significantly anisotropic. In addition, under the compressive stress in the OP direction, the κp evolution along the IP and OP directions exhibits completely different trends, because the stress has a significant regulatory effect on the contribution of optical phonons to κp. With the increase in stress, the κp in the IP direction monotonically decreases, while the κp in the OP direction increases by a factor of 2.2 under a compressive strain of 13%. This is because the contribution of low-frequency optical phonons to κp in the IP direction is as high as 58% when no stress is applied, and this contribution is significantly suppressed with increasing compressive strain. However, the contribution of optical phonons in the OP direction to the κp increases with the increase in stress. Our results reveal the thermal transport properties of Li2ZrCl6 and the effect of the compressive strain on the κp of Li2ZrCl6, thereby providing a reference for the use of Li2ZrCl6 in Li-metal batteries. [ABSTRACT FROM AUTHOR]

Thermal conductivity of porous graphene can be affected by defect concentration, nanopore shape and distribution, and it is hard to clarify the effects due to the correlation of those factors. In this work, molecular dynamics simulation is used to compare the thermal conductivity of graphene with three shapes of regularly arranged nanopores. The results prove the dominant role of defect concentration under certain circumstances in reducing thermal conductivity, while the coupling effect of nanopore shape should be noticed. When the atoms at the local phonon scattering area around each nanopore are properly removed, the abnormal increment of thermal conductivity can be detected with the increase of defect concentration. Heat flux vector angles can effectively characterize the local phonon scattering area, which can be used to describe the effect of nanopore shape. The coupling effect of defect concentration and pore shape with similar heat flux path is clarified according to this process. By adjusting vertex angle of triangle defect, there is a balanced state of the effect factors between the variation of defect concentration and the same phonon scattering area. It provides a possible way to describe the weighing factors of the coupling effect. The results suggest a feasible approach to optimize and regulate thermal properties of porous graphene in nanodevice. [ABSTRACT FROM AUTHOR]