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We synthesized Co 4 Sb 11 Te x Ge 1- x ( x = 0.5-0.8) using high-pressure, high-temperature conditions at ∼2 GPa and ∼900 K. The microstructure, morphology, and components were characterized via X-ray diffraction, scanning electron microscopy, and electron backscatter diffraction (EBSD). EBSD indicated that the average grain size of Co 4 Sb 11 Te 0.8 Ge 0.2 was 1 μm. Electrical conductivity, Seebeck coefficient, and thermal conductivity were measured from 300 to 800 K. The minimum lattice thermal conductivity of Co 4 Sb 11 Te 0.8 Ge 0.2 was 0.72 W m -1 K -1 , 74% lower than that at 300 K. The introduction of Te and Ge effectively enhanced point effects scattering and location scattering, notably decreasing lattice thermal conductivity. Therefore, the maximum zT value of Co 4 Sb 11 Te 0.8 Ge 0.2 was 1.13 at 800 K. These results indicate that high pressure combined with multielement substitution optimized the thermoelectric transport properties of skutterudites.

With the rapid advancement of electronic integration technology, the requirements for the working environment and stability of the heat dissipation equipment have become increasingly stringent. Consequently, studying a high-efficiency gas-liquid two-phase heat transfer surface holds significant importance. Aiming at the limited liquid transport performance caused by the temperature gradient in the heat transfer process, this paper combines the wetting gradient with the shape gradient and proposes a gradient-wettable multiwedge patterned surface, where droplets can be transported over long distances and at high velocities. In this paper, the effect of the average wetting gradient on droplet transport performance is investigated by designing a multiwedge hydrophilic pattern and adjusting the wetting properties of the hydrophobic region. The study focuses on the temperature gradient resistance of gradient-wettable, multiwedge patterned surfaces, providing a mechanistic explanation of the surface's ability to resist temperature gradients through theoretical analysis. It is shown that the gradient wettability multiwedge patterned surface has better resistance to the temperature gradient that hinders the droplet movement, and the droplets can still achieve transport of ∼38 mm at an average speed of ∼158 mm/s under the temperature gradient of 0.59 °C/mm. The research in this paper provides some insights into the application of temperature gradient resistance on heat transfer surfaces and contributes to heat dissipation methods for electronic integrated environments.

Ferroelectric Rashba semiconductors (FERSCs) such as α-GeTe are promising candidates for energy-efficient information technologies exploiting spin-orbit coupling (SOC) and are termed spin-orbitronics. In this work, the thickness limit of the Rashba-SOC effect in α-GeTe films is investigated. We demonstrate, using angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations performed on pristine GeTe, that down to 1 nm, GeTe(111) films on a Sb-covered Si(111) substrate continuously exhibit a giant Rashba effect characterized, at 1 nm, by a constant of 5.2 ± 0.5 eV·Å. X-ray photoemission spectroscopy (XPS) allows the understanding of the persistence of the Rashba effect by evidencing a compensation of Ge vacancy defects resulting from the insertion of Sb interfacial atoms in the early stage growth of the GeTe(111) films.

Hybrid carbon nanotube (CNT) sheets were fabricated by mixing CNTs with silver nanowires (AgNWs) and MXene to study their electromagnetic-interference (EMI)-shielding properties. CNT/AgNW and CNT/MXene hybrid sheets were produced by ultrasonic homogenization and vacuum filtration, resulting in free-standing CNT sheets. Three different weight ratios of AgNW and MXene were added to the CNT dispersions to produce hybrid CNT sheets. Microstructure characterization was performed using scanning electron microscopy, and the Wiedemann-Franz law was used to characterize transport properties. The resulting hybrid sheets exhibited improved electrical conductivity, thermal conductivity, and EMI-shielding effectiveness compared to pristine CNT sheets. X-band EMI-shielding effectiveness improved by over 200%, while electrical conductivity improved by more than 1500% in the hybrid sheets due to a higher charge-carrier density and synergistic effects between nanomaterials. The addition of AgNW to CNT sheets resulted in a large improvement in electrical conductivity and EMI shielding; however, this may also result in increased weight and sample thickness. Similarly, the addition of MXene to CNT sheets may result in an increase in weight due to the presence of the denser MXene flakes.

Van der Waals (vdW) magnetic materials have broad application prospects in next-generation spintronics. Inserting magnetic elements into nonmagnetic vdW materials can introduce magnetism and enhance various transport properties. Herein, the unconventional magnetic and magneto-transport phenomena is reported in Ni 0.28 TaSeS crystal by intercalating Ni atoms into nonmagnetic 2H-TaSeS matrix. Magnetic characterization reveals a canted magnetic structure in Ni 0.28 TaSeS, which results in an antiferromagnetic (AFM) order along the c-axis and a ferromagnetic (FM) moment in the ab-plane. The presence of spin-flop (SF) behavior can also be attributed to the canted magnetic structure. Temperature-dependent resistivity exhibits a metallic behavior with an abrupt decrease corresponding to the magnetic transition. Magneto-transport measurements demonstrate a positive magnetoresistance (MR) with a plateau that is different from conventional magnetic materials. The field-dependent Hall signal exhibits nonlinear field dependence when the material is in magnetically ordered state. These unconventional magneto-transport behaviors are attributed to the field-induced formation of a complex spin texture in Ni 0.28 TaSeS. In addition, it further investigated the angle dependence of MR and observed an unusual fourfold anisotropic magnetoresistance (AMR) effect. This work inspires future research on spintronic devices utilizing magnetic atom-intercalated quasi-2D materials., (© 2024 Wiley‐VCH GmbH.)

We investigated the thermoelectric and thermal behavior of Fe-V-W-Al-based thin films prepared using the radio frequency magnetron sputtering technique at different oxygen pressures (0.1-1.0 × 10 -2 Pa) and on different substrates (n, p, and undoped Si). Interestingly, at lower oxygen pressure, formation of a bcc-type Heusler structure was observed in deposited samples, whereas at higher oxygen pressure, we have noted the development of an amorphous structure in these samples. Our findings indicate that the moderately oxidized Fe-V-W-Al amorphous thin film deposited on the n -Si substrate possesses a large magnitude of S ∼ -1098 ± 100 μV K -1 near room temperature, which is almost double the previously reported value for thin films. Additionally, the power factor (PF) indicated an enormously large value of ∼33.9 mW m -1 K -2 near 320 K. The thermal conductivity of the amorphous thin film is also found to be 2.75 Wm -1 K -1 , which is quite lower compared to bulk alloys. As a result, the maximum figure of merit is estimated to be extremely high, i.e., ∼3.9 near 320 K, which is among one of the highest reported values so far. The anomalously large value of Seebeck coefficient and PF has been ascribed to the unusual composite effect of the metallic amorphous oxide phase and insulating substrate possessing a large Seebeck coefficient.

The structural, mechanical, and thermoelectric characteristics of layered transition metal dichalcogenides MX 2 (M = Zr, Hf; X = S, Se) have been studied using density functional theory along with van der Waals correction. The exchange-correlation functional, enhanced with corrections for van der Waals interactions, has been evaluated for the hexagonal bulk structures of these materials. The analysis of elastic properties reveals that these compounds exhibit brittleness at zero pressure and conform to Born's criteria for mechanical stability. Examination of elastic constants and moduli suggests that the compounds possess reasonable machinability, moderate hardness, and anisotropy in terms of sound velocity. Transport properties, including the Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor, have been computed using the semi-classical Boltzmann theory implemented in the BoltzTraP code. All investigated compounds exhibit excellent thermoelectric performance at high temperatures. This result suggests that our compounds are highly promising candidate for practical utilization in the thermoelectric scope., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Inc. All rights reserved.)

Rare-earth doped CeO 2 materials find extensive application in high-temperature energy conversion devices such as solid oxide fuel cells and electrolyzers. However, understanding the complex relationship between structural and electrical properties, particularly concerning rare-earth ionic size and content, remains a subject of ongoing debate, with conflicting published results. In this study, we have conducted comprehensive long-range and local order structural characterization of Ce 1- x Ln x O 2- x /2 samples ( x ≤ 0.6; Ln = La, Nd, Sm, Gd, and Yb) using X-ray and neutron powder diffraction, Raman spectroscopy, and electron diffraction. The increase in the rare-earth dopant content leads to a progressive phase transformation from a disordered fluorite structure to a C-type ordered superstructure, accompanied by reduced ionic conductivity. Samples with low dopant content ( x = 0.2) exhibit higher ionic conductivity in Gd 3+ and Sm 3+ series due to lower lattice cell distortion. Conversely, highly doped samples ( x = 0.6) exhibit superior conductivity for larger rare-earth dopant cations. Thermogravimetric analysis confirms increased water uptake and proton conductivity with increasing dopant concentration, while the electronic conductivity remains relatively unaffected, resulting in reduced ionic transport numbers. These findings offer insights into the relationship between transport properties and defect-induced local distortions in rare-earth doped CeO 2 , suggesting the potential for developing new functional materials with mixed ionic oxide, proton, and electronic conductivity for high-temperature energy systems.

Two-dimensional (2D) semiconductors have attracted much attention regarding their use in flexible electronic and optoelectronic devices, but the inherent poor electron mobility in conventional 2D materials severely restricts their applications. Using first-principles calculations in conjunction with Boltzmann transport theory, we systematically investigated the Si-doped 2D β-Ga 2 O 3 structure mediated by biaxial strain, where the structural stabilities were determined by formation energy, phonon spectrum, and ab initio molecular dynamic simulation. Initially, the band gap values of Si-doped 2D β-Ga 2 O 3 increased slightly, followed by a rapid decrease from 2.46 eV to 1.38 eV accompanied by strain modulations from -8% compressive to +8% tensile, which can be ascribed to the bigger energy elevation of the σ* anti-bonding in the conduction band minimum than that of the π bonding in the valence band maximum. Additionally, band structure calculations resolved a direct-to-indirect transition under the tensile strains. Furthermore, a significantly high electron mobility up to 4911.18 cm 2 V -1 s -1 was discovered in Si-doped 2D β-Ga 2 O 3 as the biaxial tensile strain approached 8%, which originated mainly from the decreased quantum confinement effect on the surface. The electrical conductivity was elevated with the increase in tensile strain and the enhancement of temperature from 300 K to 800 K. Our studies demonstrate the tunable electron mobilities and band structures of Si-doped 2D β-Ga 2 O 3 using biaxial strain and shed light on its great potential in nanoscale electronics.

The efficiency of thermoelectric (TE) technology relies on the performance of TE materials. Substitution with heavy elements is an effective strategy in TE for enhancing phonon scattering without much affecting electrical transport properties. However, selecting suitable dopants to achieve a high TE figure-of-merit ( ZT ) poses a significant challenge. Thus, in this study, the efficacy of combined (Fe and Bi) co-substitution in CrSb 2 is investigated as a promising strategy to enhance ZT by lowering thermal conductivity. A series of co-substituted Cr 1- x Fe x Bi y Sb 2- y ( x = 0, 0.25, 0.50, 0.75, 1 and y = 0.10, 0.15, 0.20,0.25) samples were synthesized via furnace reaction followed by spark plasma sintering technique. Phase analysis and temperature dependence TE transport properties were systematically studied on synthesized samples. Furthermore, to analyze the impact of disorder induced by Bi/Fe substitution, electronic structure calculation was performed using the projector augmented-wave method. Notably, Cr 0.75 Fe 0.25 Bi 0.15 Sb 1.85 exhibited a low thermal conductivity of ∼2.5 W m -1 K -1 at 300 K, which reduced to half compared to that of pristine CrSb 2 (∼5 W m -1 K -1 ). This reduction is attributed to the introduction of significant mass fluctuations and point defects along with the presence of Bi at grain boundaries by co-substitution. Consequently, a remarkable 90% enhancement in ZT (∼0.021) at 350 K was achieved for Cr 0.75 Fe 0.25 Bi 0.15 Sb 1.85 compared to that of pristine CrSb 2 ( ZT ∼ 0.012). This study can provide valuable insights into the rational design of effective dopants in other TE materials also., (© 2024 IOP Publishing Ltd.)

The ternary transition metal boride Fe 2 AlB 2 is a unique ferromagnetic "MAB" phase that demonstrates a sizable magnetocaloric effect near room temperature-a feature that renders this material suitable for magnetic heat pump devices (MHP), a promising alternative to conventional vapor compression technology. Here, we provide a comprehensive review of the material properties of Fe 2 AlB 2 (magnetofunctional response, transport properties, and mechanical stability) and discuss alloy synthesis from the perspective of shaping these materials as porous active magnetic regenerators in MHPs. Salient aspects of the coupled magnetic and structural phase transitions are critically assessed to elucidate the fundamental origin of the functional response. The goal is to provide insight into strategies to tune the magnetofunctional response via elemental substitution and microstructure optimization. Finally, outstanding challenges that reduce the commercial viability of Fe 2 AlB 2 are discussed, and opportunities for further developments in this field are identified.

Two-dimensional materials have been extensively studied in field-effect transistors (FETs). However, the performance of p-type FETs has lagged behind that of n-type, which limits the development of complementary logical circuits. Here, we investigate the electronic properties and transport performance of anisotropic monolayer GaSCl for p-type FETs through first-principles calculations. The anisotropic electronic properties of monolayer GaSCl result in excellent device performance. The p-type GaSCl FETs with 10 nm channel length have an on-state current of 2351 μA/μm for high-performance (HP) devices along the y direction and an on-state current of 992 μA/μm with an on/off ratio exceeding 10 7 for low-power (LP) applications along the x direction. In addition, the delay-time (τ) and power dissipation product of GaSCl FETs can fully meet the International Technology Roadmap for Semiconductors standards for HP and LP applications. Our work illustrates that monolayer GaSCl is a competitive p-type channel for next-generation devices.

Using both first principles and analytical approaches, we investigate the role of a transverse electric field in tuning the electrical, thermoelectric, optical and transport properties of a buckled tetragonal silicene (TS) structure. The transverse electric field transforms the linear spectrum to parabolic at the Fermi level and opens a band gap. The gap is similar at the two Dirac points present in the irreducible Brillouin zone of the TS structure and increases in proportion to the applied field strength. However, a sufficiently strong electric field converts the system into a metallic one. A comparable band opening is also seen in the TS nanoribbons. Electric field-induced semiconducting nature improves its thermoelectric properties. Estimated Debye temperature reveals its superiority over graphene in terms of thermoelectric performance. The optical response of the structures is very asymmetric. Large values of imaginary and real components of the dielectric function are seen. The absorption frequency lies in the UV region. Plasma frequencies are identified and are red-shifted with the applied field. The current-voltage characteristics of the symmetric type nanoribbons show oscillation in current whereas the voltage-rectifying capability of anti-symmetric type nanoribbons under a transverse electric field is interesting., (© 2024 IOP Publishing Ltd.)

Bi 2 Te 3 , an archetypical tetradymite, is recognised as a thermoelectric (TE) material of potential application around room temperature. However, large energy gap (Δ E c ) between the light and heavy conduction bands results in inferior TE performance in pristine bulk n -type Bi 2 Te 3 . Herein, we propose enhancement in TE performance of pristine n -type Bi 2 Te 3 through purposefully manipulating defect profile and conduction band convergence mechanism. Two n -type Bi 2 Te 3 samples, S1 and S2, are prepared by melting method under different synthesis condition. The structural as well as microstructural evidence of the samples are obtained through powder x-ray diffraction and transmission electron microscopic study. Optothermal Raman spectroscopy is utilized for comprehensive study of temperature dependent phonon vibrational modes and total thermal conductivity (κ) of the samples which further validates the experimentally measured thermal conductivity. The Seebeck coefficient value is significantly increased from 235 μVK -1 (sample S1) to 310 μVK -1 (sample S2). This is further justified by conduction band convergence, where Δ E c is reduced from 0.10 eV to 0.05 eV, respectively. To verify the band convergence, the double band Pisarenko model is employed. Large power factor ( PF ) of 2190 μWm -1 K -2 and lowerκvalue leading to ZT of 0.56 at 300 K is gained in S2. The obtained PF and ZT value are among the highest values reported for pristine n -type bulk Bi 2 Te 3 . In addition, appreciable value of TE quality factor and compatibility factor (2.7 V -1 ) at room temperature are also achieved, indicating the usefulness of the material in TE module., (© 2024 IOP Publishing Ltd.)

Sb 2 Te 3 , a binary chalcogenide-based 3D topological insulator, attracts significant attention for its exceptional thermoelectric performance. We report the vibrational properties of magnetically doped Sb 2 Te 3 thermoelectric material. Ni doping induces defect/disorder in the system and plays a positive role in engineering the thermoelectric properties through tuning the vibrational phonon modes. Synchrotron powder x-ray diffraction study confirms good crystalline quality and single-phase nature of the synthesized samples. The change in structural parameters, including B iso and strain, further corroborate with structural disorder. Detailed modification of phonon modes with doping and temperature variation is analysed from temperature-dependent Raman spectroscopic measurement. Compressive lattice strain is observed from the blue shift of Raman peaks owing to Ni incorporation in Sb site. An attempt is made to extract the lattice thermal conductivity from total thermal conductivity estimated through optothermal Raman studies. Hall concentration data support the change in temperature-dependent resistivity and thermopower. Remarkable increase in thermopower is observed after Ni doping. Simulation of the Pisarenko model, indicating the convergence of the valence band, explains the observed enhancement of thermopower in Sb 2- x Ni x Te 3 . The energy gap between the light and heavy valence band at Γ point is found to be 30 meV (for Sb 2 Te 3 ), which is reduced to 3 meV (in Sb 1.98 Ni 0.02 Te 3 ). A significant increase in thermoelectric power factor is obtained from 715 μWm -1 K -2 for pristine Sb 2 Te 3 to 2415 μWm -1 K -2 for Ni-doped Sb 2 Te 3 sample. Finally, the thermoelectric figure of merit, ZT is found to increase by four times in Sb 1.98 Ni 0.02 Te 3 than that of its pristine counterpart., (© 2024 IOP Publishing Ltd.)

The gas diffusion layer (GDL), as the bridge to reactants and electrons in PEMFC, is a carbon-based porous component and would be deformed under compression to induce changes in the distributions of reactants and the corresponding performances of PEMFC; therefore, unmasking the impacts of assembly pressure on the distribution of the reactants in GDL is significant to improve the performance of PEMFC. In the present article, the structural response of GDL to assembly pressure was first studied; the variations in transport properties of GDL and the reactant distributions induced by assembly pressure were then discussed; the impacts on the dynamic performances of PEMFC were finally investigated. From the results, assembly pressure was found to have different effects on the regions of GDL under the rib and channel, significant gaps in GDL porosity and/or GDL permeability existed near the rib/channel transition region to worsen the inhomogeneity of reactants. Suffering assembly pressure, the distribution of current density became uneven, and the current density near the rib-channel border seriously rose to the aggravated risk of MEA thermal damage. Furthermore, the power density at specific efficiencies was raised under certain assembly pressures, which meant suitable assembly pressure(s) existed for better output performances of PEMFC., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2024 The Authors.)

Rational design principles are one pathway to discovering new materials. However, technological breakthroughs rarely occur in this way because these design principles are usually based on incremental advances that seldom lead to disruptive applications. The emergence of machine-learning (ML) and high-throughput (HT) techniques has changed the paradigm, opening up new possibilities for efficiently screening large chemical spaces and creating on-the-fly design principles for the discovery of novel materials with desired properties. In this work, the approach is used to discover novel thermoelectric (TE) materials based on quaternary diamond-like chalcogenides. A HT framework that integrates density functional theory calculations, ML, and the solution of the Boltzmann transport equation is used to efficiently rationalize the transport properties of these compounds and identify those with potential as TE materials, achieving ZT values above 2.

Low-barrier and high-injection electrodes are crucial for high-performance (HP) 2D semiconductor devices. Conventional trial-and-error methodologies for electrode material screening are impractical because of their low efficiency and arbitrary specificity. Although machine learning has emerged as a promising alternative to tackle this problem, its practical application in semiconductor devices is hindered by its substantial data requirements. In this paper, a comprehensive scheme combining an autoencoding regularized adversarial neural network and a feature-adaptive variational active learning algorithm for screening low-contact electrode materials for 2D semiconductor transistors with limited data is proposed. The proposed scheme exhibits exceptional performance by training with only 15% of the total data points, where the mean square errors are 0.17 and 0.27 eV for the vertical and lateral Schottky barrier, respectively, and 2.88% for tunneling probability. Further, it exhibits an optimal predictive performance for 100 randomly sampled training datasets, reveals the underlying physical insight based on the identified features, and realizes continual improvement by employing detailed density-of-states descriptors. Finally, the empirical evaluations of the transport characteristics are conducted and verified by constructing MOSFET devices. These findings demonstrate the considerable potential of machine-learning techniques for screening high-efficiency electrode materials and constructing HP 2D semiconductor devices., (© 2024 Wiley‐VCH GmbH.)

Developing low-power FETs holds significant importance in advancing logic circuits, especially as the feature size of MOSFETs approaches sub-10 nanometers. However, this has been restricted by the thermionic limitation of SS, which is limited to 60 mV per decade at room temperature. Herein, we proposed a strategy that utilizes 2D semiconductors with an isolated-band feature as channels to realize sub-thermionic SS in MOSFETs. Through high-throughput calculations, we established a guiding principle that combines the atomic structure and orbital interaction to identify their sub-thermionic transport potential. This guides us to screen 192 candidates from the 2D material database comprising 1608 systems. Additionally, the physical relationship between the sub-thermionic transport performances and electronic structures is further revealed, which enables us to predict 15 systems with promising device performances for low-power applications with supply voltage below 0.5 V. This work opens a new way for the low-power electronics based on 2D materials and would inspire extensive interests in the experimental exploration of intrinsic steep-slope MOSFETs., (Copyright © 2024 Science China Press. Published by Elsevier B.V. All rights reserved.)

We investigate the magnetic and transport properties of a kagome magnet YbMn 6 Sn 6 . We have grown YbMn 6 Sn 6 single crystals having a HfFe 6 Ge 6 type structure with ordered Yb and Sn atoms, which is different from the distorted structure previously reported. The single crystal undergoes a ferromagnetic phase transition around 300 K and a ferrimagnetic transition at approximately 30 K, and the magnetic transition at low temperature may be correlated to the ordered Yb sublattice. Negative magnetoresistance has been observed at high temperatures, while the positive magnetoresistance appears at 5 K when the current is oriented out of kagome plane. We observe a large anisotropic anomalous Hall effect with the intrinsic Hall contribution of 141 Ω -1 cm -1 forσzxintand 32 Ω -1 cm -1 forσxyint, respectively. These values are similar to those in YMn 6 Sn 6 with the same anisotropy. The magnetic transition and anomalous Hall behavior in YbMn 6 Sn 6 highlights the influence of the ordered Yb atoms and rare earth elements on its magnetic and transport properties., (© 2024 IOP Publishing Ltd.)

In the current work we studied the structural, elastics, electrical, optical, thermoelectric, as well as spectroscopic limited maximum efficiency (SLME) of oxide based Ba 2 AsBO 6 (B[bond, double bond]Nb, Ta) materials. All the calculations were performed using first-principles calculation by employing the WIEN2k code. We checked the stability in diverse forms such as optimization, phonon dispersion, mechanical, formation energy, cohesive energy, and thermal stability is computed. The semiconducting nature of these Ba 2 AsBO 6 (B[bond, double bond]Nb, Ta) systems is revealed by calculating the direct band gap values are 1.97 eV and 1.49 eV respectively. Additionally, we determined the optical properties which analyze the utmost absorption and transition of carriers versus photon energy (eV). Moreover, Ba 2 AsNbO 6 has an estimated SLME of 32 %, making it an encouraging alternative for single-junction solar cells. Lastly, we studied the transport properties against temperature, the chemical potential for p-type and n-type charge carriers at various temperatures. At 300 K, the zT values are found to be 0.757 and 0.751 for Ba 2 AsBO 6 (B[bond, double bond]Nb, Ta) compounds respectively. Both materials were examined as having strong absorption patterns and an excellent figure of merit (ZT), indicating that materials are appropriate for daily life applications., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2024 The Authors.)

As a highly regarded superconducting material with a concise layered structure, MgB 2 has attracted significant scientific attention and holds vast potential for applications. However, its limited current-carrying capacity under high magnetic fields has greatly hindered its practical use. To address this issue, we have enhanced the superconducting performance of MgB 2 by incorporating inhomogeneous phase nanostructures of p-n junctions with electroluminescent properties. Through temperature-dependent measurements of magnetization, electronic specific heat, and Hall coefficient under various magnetic fields, we have confirmed the crucial role of inhomogeneous phase electroluminescent nanostructures in improving the properties of MgB 2 . Experimental results demonstrate that the introduction of electroluminescent inhomogeneous phases effectively enhances the superconducting performance of MgB 2 . Moreover, by controlling the size of the electroluminescent inhomogeneous phases and optimizing grain connectivity, density, and microstructural uniformity, we can further improve the critical temperature ( T C ) and flux-pinning capability of MgB 2 superconducting materials. Comprehensive studies on the physical properties of MgB 2 superconducting structures added with p-n junction electroluminescent inhomogeneous phases also confirm the general effectiveness of electroluminescent inhomogeneous phases in enhancing the performance of superconducting materials.

In this work, we propose a comprehensive experimental study of the diffusion of nickel ions in combination with different cyclodextrins as carrier molecules for enhanced solubility and facilitated transport. For this, ternary mutual diffusion coefficients measured by Taylor dispersion method are reported for aqueous solutions containing nickel salts and different cyclodextrins (that is, α-CD, β-CD, and γ-CD) at 298.15 K. A combination of Taylor dispersion and other methods, such as UV-vis spectroscopy, will be used to obtain complementary information on these systems. The determination of the physicochemical properties of these salts with CDs in aqueous solution provides information that allows us to understand solute-solvent interactions, and gives a significant contribution to understanding the mechanisms underlying diffusional transport in aqueous solutions, and, consequently, to mitigating the potential toxicity associated with these metal ions. For example, using mutual diffusion data, it is possible to estimate the number of moles of each ion transported per mole of the cyclodextrin driven by its own concentration gradient.

This scientific study employs the Taylor dispersion technique for diffusion measurements to investigate the interaction between sulfamerazine (NaSMR) and macromolecular cyclodextrins ( β -CD and HP- β -CD). The results reveal that the presence of β -CD influences the diffusion of the solution component, NaSMR, indicating a counterflow of this drug due to solute interaction. However, diffusion data indicate no inclusion of NaSMR within the sterically hindered HP- β -CD cavity. Additionally, toxicity tests were conducted, including pollen germination ( Actinidia deliciosa ) and growth curve assays in BY-2 cells. The pollen germination tests demonstrate a reduction in sulfamerazine toxicity, suggesting potential applications for this antimicrobial agent with diminished adverse effects. This comprehensive investigation contributes to a deeper understanding of sulfamerazine-cyclodextrin interactions and their implications for pharmaceutical and biological systems.

Aqueous highly concentrated electrolytes (AHCEs) have recently emerged as an innovative strategy to enhance the cycling stability of aqueous Zinc (Zn) batteries (AZB). Particularly, thanks to high Zn Chloride (ZnCl 2 ) solubility in water, AHCEs based on ZnCl 2 feature remarkable Zn anode stability. However, due to their inherently acidic pH and Cl - anion reactivity, these electrolytes face compatibility challenges with other battery components. Here, an aqueous eutectic electrolyte (AEE) based on Brønsted-Lowry concept is reported-allowing the usage of cheap and abundant salts, ZnCl 2, and sodium acetate (NaAc). The reported, pH buffered, AEE displays a higher coordination of water at an even lower salt concentration, by simply balancing the acceptor-donor H─bonding. This results in impressive improvement of electrolyte properties such as high electrochemical stability, high transport properties and low glass transition temperature. The developed AEE displays higher compatibility with vanadium oxide-based cathode with a 50% increase in capacity retention in comparison to sat. ZnCl 2 . More importantly, the pH buffered AEE solves the incompatibility issues of ZnCl 2 toward commonly used aluminium (Al) current collector as well as cellulose separator. This work presents an efficient, simple, and low-cost strategy for the development of aqueous electrolytes for the practical application of Zn batteries., (© 2023 The Authors. Small published by Wiley‐VCH GmbH.)

Ground Granulated Blast-Furnace Slag (GGBS) and silica fume (SF) are frequently utilized in gel materials to produce environmentally sustainable concrete. The blend of the two components contributes to an enhancement in the pore structure, which, in turn, increases the mechanical strength of the material and the compactness of the pore structure and decreases the permeability, thereby improving the durability of the concrete. In this study, the pore structures of GGBS and SF blends are assessed using Nuclear Magnetic Resonance (NMR) and Mercury Intrusion Porosimetry (MIP) tests. These methodologies provide a comprehensive evaluation of the effect of GGBS and SF on the pore structure of cementitious materials. Results showed that the addition of SF and GGBS reduces the amount of micro-capillary pores (10 < d < 100 nm) and the total pore volume. The results indicate that the transport properties are related to the pore structure. The incorporation of SF reduced the permeability of the concrete by an order of magnitude. The pore distribution and pore composition had a significant effect on the gas permeability. The difference in porosity obtained using the MIP and NMR tests was large due to differences in testing techniques.

Hybrid solid electrolytes (HSEs), namely mixtures of polymer and inorganic electrolytes, have supposedly improved properties with respect to inorganic and polymer electrolytes. In practice, HSEs often show ionic conductivity below expectations, as the high interface resistance limits the contribution of inorganic electrolyte particles to the charge transport process. In this study, the transport properties of a series of HSEs containing Li (1+ x ) Al x Ti (2- x ) (PO 4 ) 3 (LATP) as Li + -conducting filler are analyzed. The occurrence of Li + exchange across the two phases is proved by isotope exchange experiment, coupled with 6 transference number. Although the transport properties are only marginally affected, addition of moderate amounts of LATP to polymer electrolytes enhances their mechanical properties, thus improving the plating/stripping performance and processability.7 Li nuclear magnetic resonance (NMR), and by 2D 6 Li exchange spectroscopy (EXSY), which gives a time constant for Li + exchange of about 50 ms at 60 °C. Electrochemical impedance spectroscopy (EIS) distinguishes a short-range and a long-range conductivity, the latter decreasing with LATP concentration. LATP particles contribute to the overall conductivity only at high temperatures and at high LATP concentrations. Pulsed field gradient (PFG)-NMR suggests a selective decrease of the anions' diffusivity at high temperatures, translating into a marginal increase of the Li + transference number. Although the transport properties are only marginally affected, addition of moderate amounts of LATP to polymer electrolytes enhances their mechanical properties, thus improving the plating/stripping performance and processability., (© 2023 The Authors. Small published by Wiley-VCH GmbH.)

Core-only InAs nanowires (NWs) remain of continuing interest for application in modern optical and electrical devices. In this paper, we utilize the II-VI semiconductor CdSe as a shell for III-V InAs NWs to protect the electron transport channel in the InAs core from surface effects. This unique material configuration offers both a small lattice mismatch between InAs and CdSe and a pronounced electronic confinement in the core with type-I band alignment at the interface between both materials. Under optimized growth conditions, a smooth interface between the core and shell is obtained. Atom probe tomography (APT) measurements confirm substantial diffusion of In into the shell, forming a remote n-type doping of CdSe. Moreover, field-effect transistors (FETs) are fabricated, and the electron transport characteristics in these devices is investigated. Finally, band structure simulations are performed and confirm the presence of an electron transport channel in the InAs core that, at higher gate voltages, extends into the CdSe shell region. These results provide a promising basis toward the application of hybrid III-V/II-VI core/shell nanowires in modern electronics.

Polyimides are a polymer class that has been extensively investigated as a membrane material for gas separation owing to its interesting permselective properties in a wide range of operation temperatures and pressures. In order to improve their properties, the addition of different filler types is currently studied. p-tert -Butylcalix[n]arene macrocycles (PTBCs) with different cavity sizes (PTBC4, PTBC6, PTBC8) were used as fillers in a commercial thermoplastic polyimide, with a concentration in the range 1-9 wt%, to develop nanocomposite membranes for gas separation. The selected macrocycles are attractive organic compounds owing to their porous structure and affinity with organic polymers. The nanocomposite membranes were prepared in the form of films in which the polymeric matrix is a continuous phase incorporating the dispersed additives. The preparation was carried out according to a pre-mixing approach in a mutual solvent, and the solution casting was followed by a controlled solvent evaporation. The films were characterized by investigating their miscibility, morphology, thermal and spectral properties. The gas transport through these films was examined as a function of the temperature and also time. The results evidenced that the incorporation of the chosen nanoporous fillers can be exploited to enhance molecular transport, offering additional pathways and promoting rearrangements of the polymeric chains.

Thermal and electronic transport properties are the keys to many technological applications of materials. Thermoelectric, TE, materials can be considered a singular case in which not only one but three different transport properties are combined to describe their performance through their TE figure of merit, ZT . Despite the availability of high-throughput experimental techniques, synthesizing, characterizing, and measuring the properties of samples with numerous variables affecting ZT are not a cost- or time-efficient approach to lead this strategy. The significance of computational materials science in discovering new TE materials has been running in parallel to the development of new frameworks and methodologies to compute the electron and thermal transport properties linked to ZT . Nevertheless, the trade-off between computational cost and accuracy has hindered the reliable prediction of TE performance for large chemical spaces. In this work, we present for the first time the combination of new ab initio methodologies to predict transport properties with machine learning and a high-throughput framework to establish a solid foundation for the accurate prediction of thermal and electron transport properties. This strategy is applied to a whole family of materials, binary skutterudites, which are well-known as good TE candidates. Following this methodology, it is possible not only to connect ZT with the experimental synthetic (carrier concentration and grain size) and operando (temperature) variables but also to understand the physical and chemical phenomena that act as driving forces in the maximization of ZT for p-type and n-type binary skutterudites.

We present a new wide-ranging correlation for the viscosity of nitrogen based on critically evaluated experimental data as well as ab-initio calculations. The correlation is designed to be used with densities from an existing equation of state, which is valid from the triple point to 1000 K, at pressures up to 2200 MPa. The estimated uncertainty (at the 95% confidence level) for the viscosity varies depending on the temperature and pressure, from a low of 0.2% in the dilute-gas range near room temperature, to 4% for the liquid phase at pressures from saturation up to 34 MPa, and maximum of 8% in the supercritical region at pressures above 650 MPa. Extensive comparisons with experimental data are provided., Supplementary Information: The online version contains supplementary material available at 10.1007/s10765-024-03440-1., Competing Interests: Competing InterestsThe authors declare no competing interests., (© This is a U.S. Government work and not under copyright protection in the US; foreign copyright protection may apply 2024.)

Two-dimensional (2D) materials with exotic transport behaviors have attracted extensive interest in microelectronics and condensed matter physics, while scaled-up 2D thin films compatible with the efficient wet-chemical etching process represent realistic advancement toward new-generation integrated functional devices. Here, thickness-controllable growth and chemical patterning of high-quality Bi 2 O 2 Te continuous films are demonstrated. Noticeably, except for an ultrahigh mobility (∼45074 cm 2 V -1 s -1 at 2 K) and obvious Shubnikov-de Hass quantum oscillations, a 2D transport channel and large linear magnetoresistance are revealed in the patterned Bi 2 O 2 Te films. Investigation implies that the linear magnetoresistance correlates with the inhomogeneity described by P. B. Littlewood 's theory and EMT-RRN theory developed recently. These results not only reveal the nonsaturating linear magnetoresistance in high-quality Bi 2 O 2 Te but shed light on understanding the corresponding physical origin of linear magnetoresistance in 2D high-mobility semiconductors and providing a pathway for the potential application in multifunctional electronic devices.

Context: In this study, the authors have investigated the structural, optoelectronic, thermoelectric, and thermodynamic properties of Ca 2 NaIO 6 and Sr 2 NaIO 6 double perovskite oxides. Both materials exhibit semiconductor behavior with direct band gaps (E g ) of 0.353 eV and 0.263 eV, respectively. Optical parameters like absorption coefficient α(ω), reflectivity R(ω), dielectric constants, and refractive index have been calculated. The most notable absorption peaks are identified at 5.52 eV (equal to 108.33 × 10 4  cm -1 ) in the case of Ca 2 NaIO 6 and at 11.16 eV (equivalent to 118.17 × 10 4  cm -1 ) for Sr 2 NaIO 6 . These findings suggest a promising outlook for applications in optoelectronics. Moreover, their commendably low thermal conductivity and a high figure of merit, particularly at low temperatures (100 K), indicate their effectiveness as thermoelectric materials. This analysis underscores that these materials hold potential as suitable candidates for n-type doping, making them well-suited for use in thermoelectric devices. Studying thermal properties, including thermal expansion, bulk modulus, acoustic Debye temperature, entropy, and heat capacity, contributes to understanding the materials' thermodynamic stability. The titled materials are dynamically stable. The analysis of these double perovskite materials highlights their potential across various technological applications due to their advantageous structural, electronic, optical, and transport properties, offering new possibilities in material science and technology development., Methods: The study utilized the full potential linearized augmented plane wave (FP-LAPW) method in conjunction with density functional theory within the WIEN2k simulation code. This approach is widely recognized as one of the most dependable methods for evaluating the photovoltaic characteristics of semiconducting perovskites. The thermoelectric properties were ascertained using the rigid band approach and the constant scattering time approximation, both implemented in the BoltzTraP computational code., (© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

The treatment of various disorders of the central nervous system (CNS) is often impeded by the limited brain exposure of drugs, which is regulated by the human blood-brain barrier (BBB). The screening of lead compounds for CNS penetration is challenging due to the biochemical complexity of the BBB, while experimental determination of permeability is not feasible for all types of compounds. Here we present a novel method for rapid preclinical screening of libraries of compounds by utilizing advancements in computing hardware, with its foundation in transition-based counting of the flux. This method has been experimentally validated for in vitro permeabilities and provides atomic-level insights into transport mechanisms. Our approach only requires a single high-temperature simulation to rank a compound relative to a library, with a typical simulation time converging within 24 to 72 h. The method offers unbiased thermodynamic and kinetic information to interpret the passive transport of small-molecule drugs across the BBB., (© 2023. The Author(s).)

Topological insulators and semimetals are an interesting class of materials for new electronic and optical applications owing to their characteristic electromagnetic responses originating from the spin-orbit coupled band structures. However, topological electronic structures are rare in oxide materials despite their chemical stability being preferable for applications. In this study, given the theoretical prediction of Dirac bands in CaPd 3 O 4 , we investigate the fabrication and transport properties of SrPd 3 O 4 and CaPd 3 O 4 thin films as candidates of oxide Dirac semimetals. We have found that these materials are epitaxially grown on MgO (100) substrate under limited growth conditions by pulsed laser deposition. The transport properties show a weak temperature dependence, suggestive of narrow-gap properties, although unintentionally doped holes hinder us from revealing the presence of the Dirac band. Our study establishes the basic thermodynamics of thin-film fabrication of these materials and will lead to interesting properties characteristic of topological band structure by modulating the electronic structure by, for example, chemical substitutions or pressure., Competing Interests: No potential conflict of interest was reported by the author(s)., (© 2023 The Author(s). Published by National Institute for Materials Science in partnership with Taylor & Francis Group.)

Context: This study aims to investigate the electronic transport properties of tetracene molecule connected to gold (Au) electrodes with asymmetric anchoring groups. More specifically, we investigate the effect of asymmetric electrode coupling on the rectification ratio of tetracene-based molecular device. To introduce coupling asymmetry in these junctions, one end of the tetracene molecule is terminated with thiol (-SH) or isocyanide (-NC) while the other end with amine (-NH 2 ) or nitro (-NO 2 ) anchoring group. The results indicate that the electronic transport behavior is affected by the nature of molecule-electrode coupling, and the rectification ratio can be modulated by a proper choice of the anchoring groups. We reveal that the tetracene molecule when connected with isocyanide and amine combination exhibits remarkable rectifying performance (with a rectification ratio of 74) in contrast with other configurations. Furthermore, a prominent negative differential resistance (NDR) feature is observed when the molecule is connected with thiol as one of the anchors. Our present findings with excellent rectifying performance and negative differential resistance pave a new roadmap for designing multifunctional molecular devices., Methods: By applying non-equilibrium Green's function (NEGF) formalism combined with density functional theory (DFT) Atomistic Tool Kit software package, the electronic transport properties of tetracene molecule connected to gold electrodes with asymmetric anchoring groups have been investigated. The calculations were performed using the Perdew-Burke-Ernzerhof (PBE) parameterization of DFT within generalized gradient approximation (GGA) exchange-correlation functional. To improve calculation precision and save computational efforts, the molecule and anchor groups were double-ζ (DZ) polarized, while single-ζ (SZ) polarized basis set was used for gold electrodes., (© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

Two-dimensional (2D) semiconductors with bizarre properties show great application potential for nanoscale devices, which is regarded as the Si alternation to extend the Moore's Law in sub-5 nm era. In this study, we investigate the electronic structure and ballistic transport characteristics of sub-5 nm bilayer (BL) Ga 2 O 3 metal-oxide-semiconductor field-effect transistor (MOSFET) using the first-principles calculations and the nonequilibrium Green's function method. Quasi-direct band structure with bandgap of 4.77 eV is observed in BL Ga 2 O 3 , and high electron mobility of 910 cm 2 V -1 s -1 at 300 K is observed under the full-phonon scattered processes. Due to the enlarged natural length, the gate-controllable ability of 2D Ga 2 O 3 n-MOSFET is suppressed with the increased layer. The transport characteristic investigation indicates that BL Ga 2 O 3 n-MOSFETs can meet the latest International Technology Roadmap for Semiconductors requirement for high-performance application until L g = 4 nm. The figures of merits including on-current, intrinsic delay time, and power delay product are showing competitive potential with the reported 2D materials. With the help of underlap structure, the device performance can be further improved in the sub-3 nm region. Our results indicate that BL Ga 2 O 3 is a promising candidate for sub-5 nm MOSFET applications., (© 2023 IOP Publishing Ltd.)

With the ongoing climate and energy crises, thermoelectric conversion has slowly emerged as a clean and reliable alternative energy source for small Internet of Things (IoT) devices. Commercially available thermoelectric generators (TEGs) are typically composed of expensive and toxic Bi 2 Te 3 -based thermoelectric materials and require complicated and energy-intensive device assembly processes. As an alternative solution, we have developed a Ag- and Cu-chalcogenide-based monolithic TEG using simple, quick, and low-energy-cost device fabrication processes for low-grade waste heat recovery for energy harvesting. We used ductile Ag 2 S 0.55 Se 0.45 and overstoichiometric Cu 2.075 Se, both possessing excellent transport properties around room temperature, with a zT value of ∼0.5 at 300 K. By optimizing the device fabrication process, we were successfully able to assemble the monolithic TEGs without any significant Ag- or Cu-ion migration and obtained a dense and robust device. Strategic optimization of the device structure was able to reduce the electrical contact resistance of the device, which resulted in increased power output. A maximum power density of 0.68 mW/cm 2 at a Δ T = 30 K was obtained, which is comparable to a similar Bi 2 Te 3 -based monolithic TEG. These results show the potential of chalcogenide-based monolithic TEG as a simple and low-cost alternative to Bi 2 Te 3 -based TEGs for energy harvesting applications.

The electronic transport properties of the four carbon isomers: graphene+, T-graphene, net-graphene, and biphenylene, as well as the gas-sensing properties to the nitrogen-based gas molecules including NO 2 , NO, and NH 3 molecules, are systematically studied and comparatively analyzed by combining the density functional theory with the nonequilibrium Green's function. The four carbon isomers are metallic, especially with graphene+ being a Dirac metal due to the two Dirac cones present at the Fermi energy level. The two-dimensional devices based on these four carbon isomers exhibit good conduction properties in the order of biphenylene > T-graphene > graphene+ > net-graphene. More interestingly, net-graphene-based and biphenylene-based devices demonstrate significant anisotropic transport properties. The gas sensors based on the above four structures all have good selectivity and sensitivity to the NO 2 molecule, among which T-graphene-based gas sensors are the most prominent with a maximum Δ I value of 39.98 μA, being only three-fifths of the original. In addition, graphene+-based and biphenylene-based gas sensors are also sensitive to the NO molecule with maximum Δ I values of 29.42 and 25.63 μA, respectively. However, the four gas sensors are all physically adsorbed for the NH 3 molecule. By the adsorption energy, charge transfer, electron localization functions, and molecular projection of self-consistent Hamiltonian states, the mechanisms behind all properties can be clearly explained. This work shows the potential of graphene+, T-graphene, net-graphene, and biphenylene for the detection of toxic molecules of NO and NO 2 .

The development of flexible thermoelectric devices requires materials possessing ductility and high thermoelectric performance at room temperature. However, only a few existing materials meet both criteria. In this study, the ductile properties, electronic structure, and transport properties of the low-temperature phase α-AgCuS were elucidated using first-principles calculations combined with Boltzmann transport theory. With a layered zigzag structure similar to the well-known ductile semiconductor Ag 2 S, AgCuS is determined to have good metal-like ductility. Through consideration of various intrinsic scattering mechanisms, we found that electron-polar optical phonon interactions have the most significant impact on the transport behavior of AgCuS. The predominance of this type of interaction is also disclosed by the covalent-ionic bonding nature of the Ag-S and Cu-S bonds. Therefore, weakening this interaction via doping or alloying could optimize the thermoelectric performance of the system. At room temperature, a maximum dimensionless figure of merit ZT of up to 0.592 could be achieved under a tuning of hole concentration to 2 × 10 19 cm -3 , suggesting that α-AgCuS could be a promising p-type candidate for flexible thermoelectric applications.

Two-dimensional transition-metal dichalcogenides (2D TMDCs) are considered promising materials for optoelectronics due to their unique optical and electric properties. However, their potential has been limited by the occurrence of atomic vacancies during synthesis. While post-treatment processes have demonstrated the passivation of such vacancies, they increase process complexity and affect the TMDC's quality. We here introduce the concept of pretreatment as a facile and powerful route to solve the problem of vacancies in MoS 2 . Low-temperature nitridation of the sapphire substrate prior to growth provides a nondestructive method to MoS 2 modification without introducing new processing steps or increasing the thermal budget. Spectroscopic characterization and atomic-resolution microscopy reveal the incorporation of nitrogen from the sapphire surface layer into chalcogen vacancies. The resulting MoS 2 with nitrogen-saturated defects shows a decrease in midgap states and more intrinsic doping as confirmed by ab initio calculations and optoelectronic measurements. The demonstrated pretreatment method opens up new routes toward future, high-performance 2D electronics, as evidenced by a 3-fold reduction in contact resistance and a 10-fold improved performance of 2D photodetectors.

Silicene, a silicon counterpart of graphene, has been predicted to possess Dirac fermions. The effective spin-orbit interaction in silicene is quite significant compared to graphene; as a result, buckled silicene exhibits a finite band gap of a few meV at the Dirac point. This band gap can be further tailored by applying in plane strain, an external electric field, chemical functionalization and defects. This special feature allows silicene and its various derivatives as potential candidates for device applications. In this topical review, we would like to explore the transport features of the pristine silicene and its possible nano derivatives. As a part of it, Thermoelectric properties as well as several routes for thermoelectric enhancement in silicene are investigated. Besides, the recent progress in biosensing applications of silicene and its hetero-structures will be highlighted. We hope the results obtained from recent experimental and theoretical studies in silicene will setup a benchmark in diverse applications such as in spintronics, bio-sensing and opto-electronic devices., (© 2023 IOP Publishing Ltd.)

The elucidation of the factors determining liquid structures and transport properties of ionic liquids is important for the design and development of ionic liquid electrolytes. This personal account introduces the importance of computational methods for studying ionic liquids. Molecular dynamics simulations provide detailed information on liquid structures of ionic liquid such as the structures of solvated cation complexes in equimolar mixtures of glymes and Li[TFSA] and the effects of the charges of electrode on liquid structure near the electrode. Ab initio calculations reveal that the magnitude of the attraction between ions and conformational flexibility ions play important roles in determining transport properties of ionic liquids. First principle molecular dynamics simulations elucidate why solvated cation complex is stable in the equimolar mixtures, although the Li + -[TFSA] - interaction is greater than Li + -glyme interaction., (© 2023 The Chemical Society of Japan & Wiley-VCH GmbH.)

Low dimensional materials have attracted great research interest from both theoretical and experimental point of views. These materials exhibit novel physical and chemical properties due to the confinement effect in low dimensions. The experimental observations of graphene open a new platform to study the physical properties of materials restricted to two dimensions. This featured article provides a review on the novel properties of quasi one-dimensional (1D) material known as graphene nanoribbon. Graphene nanoribbons can be obtained by unzipping carbon nanotubes (CNT) or cutting the graphene sheet. Alternatively, it is also called the finite termination of graphene edges. It gives rise to different edge geometries, namely zigzag and armchair, among others. There are various physical and chemical techniques to realize these materials. Depending on the edge type termination, these are called the zigzag and armchair graphene nanoribbons (ZGNR and AGNR). These edges play an important role in controlling the properties of graphene nanoribbons. The present review article provides an overview of the electronic, transport, optical, and magnetic properties of graphene nanoribbons. However, there are different ways to tune these properties for device applications. Here, some of them, such as external perturbations and chemical modifications, are highlighted. Few applications of graphene nanoribbon have also been briefly discussed., (© 2022 John Wiley & Sons Ltd.)

One-dimensional (1D) novel pentagonal materials have gained significant attention as a new class of materials with unique properties that could influence future technologies. In this report, we studied the structural, electronic, and transport properties of 1D pentagonal PdSe 2 nanotubes (p-PdSe 2 NTs). The stability and electronic properties of p-PdSe 2 NTs with different tube sizes and under uniaxial strain were investigated using density functional theory (DFT). The studied structures showed an indirect-to-direct bandgap transition with slight variation in the bandgap as the tube diameter increased. Specifically, (5 × 5) p-PdSe 2 NT, (6 × 6) p-PdSe 2 NT, (7 × 7) p-PdSe 2 NT, and (8 × 8) p-PdSe 2 NT are indirect bandgap semiconductors, while (9 × 9) p-PdSe 2 NT exhibits a direct bandgap. In addition, under low uniaxial strain, the surveyed structures were stable and maintained the pentagonal ring structure. The structures were fragmented under tensile strain of 24%, and compression of -18% for sample (5 × 5) and -20% for sample (9 × 9). The electronic band structure and bandgap were strongly affected by uniaxial strain. The evolution of the bandgap vs. the strain was linear. The bandgap of p-PdSe 2 NT experienced an indirect-direct-indirect or a direct-indirect-direct transition when axial strain was applied. A deformability effect in the current modulation was observed when the bias voltage ranged from about 1.4 to 2.0 V or from -1.2 to -2.0 V. Calculation of the field effect I-V characteristic showed that the on/off ratio was large with bias potentials from 1.5 to 2.0 V. This ratio increased when the inside of the nanotube contained a dielectric. The results of this investigation provide a better understanding of p-PdSe 2 NTs, and open up potential applications in next-generation electronic devices and electromechanical sensors.

The half Heusler TiNiSn compound is a model system for understanding the relationship among structural, electronic, microstructural and thermoelectric properties. However, the role of defects that deviate from the ideal crystal structure is far from being fully described. In this work, TiNi 1+ x Sn alloys ( x = 0, 0.03, 0.06, 0.12) were synthesized by arc melting elemental metals and annealed to achieve equilibrium conditions. Experimental values of the Seebeck coefficient and electrical resistivity, obtained from this work and from the literature, scale with the measured carrier concentration, due to different amounts of secondary phases and interstitial nickel. Density functional theory calculations showed that the presence of both interstitial Ni defects and composition conserving defects narrows the band gap with respect to the defect free structure, affecting the transport properties. Accordingly, results of experimental investigations have been explained confirming that interstitial Ni defects, as well as secondary phases, promote a metallic behavior, raising the electrical conductivity and lowering the absolute values of the Seebeck coefficient., (© 2023 IOP Publishing Ltd.)

The role of acetylenic linkage in determining the exotic band structures of 4, 12, 2- and 4, 12, 4- graphynes is reported. The Dirac bands, as confirmed by both density functional theory and tight-binding calculations, are robust and stable over a wide range of hopping parameters betweensp-sp-hybridized carbon atoms. The shifting of the crossing points of the Dirac bands along the k -path of these two square graphynes is found to be in opposite direction with the hopping along with the acetylenic bond. A real space decimation scheme has also been adopted for understanding this interesting behavior of the band structure of these two graphynes. The condition for the appearance of a nodal ring in the band structure has been explored and critically tested by appropriate Boron-Nitrogen doping. Moreover, both the graphynes exhibit negative differential resistance in their current-voltage characteristics, with 4, 12, 2- graphynes showing superiority., (© 2023 IOP Publishing Ltd.)

Transport properties are one of the most crucial assets of hydrogel samples, influencing their main application potential, i.e., as drug carriers. Depending on the type of drug or the application itself, it is very important to be able to control these transport properties in an appropriate manner. This study seeks to modify these properties by adding amphiphiles, specifically lecithin. Through its self-assembly, lecithin modifies the inner structure of the hydrogel, which affects its properties, especially the transport ones. In the proposed paper, these properties are studied mainly using various probes (organic dyes) to effectively simulate drugs in simple release diffusion experiments controlled by UV-Vis spectrophotometry. Scanning electron microscopy was used to help characterize the diffusion systems. The effects of lecithin and its concentrations, as well as the effects of variously charged model drugs, were discussed. Lecithin decreases the values of the diffusion coefficient independently of the dye used and the type of crosslinking. The ability to influence transport properties is better observed in xerogel samples. The results, complementing previously published conclusions, showed that lecithin can alter a hydrogel's structure and therefore its transport properties.

A simple and effective preparation of solution-processed chalcogenide thermoelectric materials is described. First, PbTe, PbSe, and SnSe were prepared by gram-scale colloidal synthesis relying on the reaction between metal acetates and diphenyl dichalcogenides in hexadecylamine solvent. The resultant phase-pure chalcogenides consist of highly crystalline and defect-free particles with distinct cubic-, tetrapod-, and rod-like morphologies. The powdered PbTe, PbSe, and SnSe products were subjected to densification by spark plasma sintering (SPS), affording dense pellets of the respective chalcogenides. Scanning electron microscopy shows that the SPS-derived pellets exhibit fine nano-/micro-structures dictated by the original morphology of the key constituting particles, while the powder X-ray diffraction and electron microscopy analyses confirm that the SPS-derived pellets are phase-pure materials, preserving the structure of the colloidal synthesis products. The resultant solution-processed PbTe, PbSe, and SnSe exhibit low thermal conductivity, which might be due to the enhanced phonon scattering developed over fine microstructures. For undoped n -type PbTe and p -type SnSe samples, an expected moderate thermoelectric performance is achieved. In contrast, an outstanding figure-of-merit of 0.73 at 673 K was achieved for undoped n -type PbSe outperforming, the majority of the optimized PbSe-based thermoelectric materials. Overall, our findings facilitate the design of efficient solution-processed chalcogenide thermoelectrics.