Boltzmann Transport Theory Research Articles

Comparative analysis of electronic and thermoelectric properties of strained and unstrained IrX3 (X=P, As) skutterudite materials

Abstract The electronic and thermoelectric properties of unfilled IrP3 and IrAs3 skutterudites materials under hydrostatic pressures are investigated using density functional theory (DFT) combined with semi-classical Boltzmann transport theory. Calculations of the elastic properties and phonon frequencies for both strained and unstrained materials demonstrate that they are mechanically and dynamically stable, with ductility varying based on the applied pressure. For pressures ranging from 0 to 30 GPa, the band structure calculations with the GGA+TB-mBJ approximation reveal that the band gap varies from 0.400 to 0.144 eV for IrP3 and from 0.341 to 0.515 eV for IrAs3. At 0 GPa, IrAs3 exhibits a direct band gap, whereas IrP3 has an indirect band gap. As pressure increases, IrAs3 undergoes a transition from a direct to an indirect band gap above 10 GPa, while IrP3 maintains its indirect band gap characteristic throughout the pressure range. 
The thermoelectric properties, at various pressures and temperatures between 300 and 1200 K, are also computed. These properties include the Seebeck coefficient, electrical conductivity, thermal conductivity (both electronic and lattice contributions), and relaxation time. The ideal conditions for efficient thermoelectric properties in IrAs3 are achieved at 30 GPa and 1200 K, with an optimal n-type doping concentration of 56×1019 cm-3, resulting in a ZT of 0.68. For IrP3, a ZT of approximately 0.46 is obtained at 600 K and 5 GPa, with a p-type doping concentration of 6.0×1018 cm-3.
The present study provides valuable insights into the behavior of skutterudite materials under strain, offering pathways for enhancing their performance in practical applications.

First-principles insights into thermoelectric behavior of XNiAs (X = Sc, Y) half-Heusler compounds

Abstract Half-Heusler (HH) compounds are regarded as potential candidates for thermoelectric devices to convert waste heat energy into electrical power, which could help mitigate the ongoing energy crisis. In this study, we investigate the structural, electronic, magnetic, and thermoelectric properties of HH compounds XNiAs (X = Sc, Y) using Density Functional Theory (DFT) and semi-classical Boltzmann transport theory (BTE). The compounds are non-magnetic semiconductors with an indirect band gap of 0.48 ( 0.50) eV for ScNiAs (YNiAs) respectively. Both materials show dynamic and mechanical stability, with ScNiAs displaying brittleness and YNiAs exhibiting ductility. At room temperature, the lattice thermal conductivity (κ l ) for ScNiAs is 28.67 W/mK, while for YNiAs, it is 15.21 W/mK and both decrease as the temperature rises. The highest value of power factors is 29.03 μW/cmK2 and 29.74 μW/cmK2 for ScNiAs and YNiAs respectively at 1100 K for n-type doping. The optimal values of the figure of merit (zT) for n-type doping are 0.33 for ScNiAs and 0.58 for YNiAs at 1100 K. Both compounds exhibit better thermoelectric performance for n-type doping compared to p-type doping. The presence of flat bands and higher κ l limits these materials from achieving higher zT values.

Enhancing Thermoelectric Performance of Mg3Sb2 Through Substitutional Doping: Sustainable Energy Solutions via First-Principles Calculations

Mg3Sb2-based materials, part of the Zintl compound family, are known for their low thermal conductivity but face challenges in thermoelectric applications due to their low energy conversion efficiency. This study addressed these limitations through first-principles calculations using the CASTEP module in Materials Studio 8.0, aiming to enhance the thermoelectric performance of Mg3Sb2 via strategic doping. Density functional theory (DFT) calculations were performed to analyze electronic properties, including band structure and density of states (D.O.S.), providing insights into the influence of various dopants. The semiclassical Boltzmann transport theory, implemented in BoltzTrap (version 1.2.5), was used to evaluate key thermoelectric properties such as the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and electronic figure of merit (eZT). The results indicate that doping significantly improved the thermoelectric properties of Mg3Sb2, facilitating a transition from p-type to n-type behavior. Bi doping reduced the band gap from 0.401 eV to 0.144 eV, increasing carrier concentration and mobility, resulting in an electrical conductivity of 1.66 × 106 S/m and an eZT of 0.757. Ge doping increased the Seebeck coefficient to −392.1 μV/K at 300 K and reduced the band gap to 0.09 eV, achieving an electronic ZT of 0.859 with low thermal conductivity (11 W/mK). Si doping enhanced stability and achieved an electrical conductivity of 1.627 × 106 S/m with an electronic thermal conductivity of 11.3 W/mK, improving thermoelectric performance. These findings established the potential of doped Mg3Sb2 as a highly efficient thermoelectric material, paving the way for future research and applications in sustainable energy solutions.

Electronic Band Structure of a Superconducting Nickelate Probed by the Seebeck Coefficient in the Disordered Limit

Superconducting nickelates are a new family of strongly correlated electron materials with a phase diagram closely resembling that of superconducting cuprates. While analogy with the cuprates is natural, very little is known about the metallic state of the nickelates, making these comparisons difficult. We probe the electronic dispersion of thin-film superconducting five-layer (n=5) and metallic three-layer (n=3) nickelates by measuring the Seebeck coefficient S. We find a temperature-independent and negative S/T for both n=5 and n=3 nickelates. These results are in stark contrast to the strongly temperature-dependent S/T measured at similar electron filling in the cuprate La1.36Nd0.4Sr0.24CuO4. The electronic structure calculated from density-functional theory can reproduce the temperature dependence, sign, and amplitude of S/T in the nickelates using Boltzmann transport theory. This demonstrates that the electronic structure obtained from first-principles calculations provides a reliable description of the fermiology of superconducting nickelates and suggests that, despite indications of strong electronic correlations, there are well-defined quasiparticles in the metallic state. Finally, we explain the differences in the Seebeck coefficient between nickelates and cuprates as originating in strong dissimilarities in impurity concentrations. Our study demonstrates that the high elastic scattering limit of the Seebeck coefficient reflects only the underlying band structure of a metal, analogous to the high magnetic field limit of the Hall coefficient. This opens a new avenue for Seebeck measurements to probe the electronic band structures of relatively disordered quantum materials. Published by the American Physical Society 2024

Investigation of electronic, optical and thermoelectric properties in orthorhombic perovskite SmFeO3

In this work, we have investigated the electronic, optical, and thermoelectric properties of orthorhombic perovskite SmFeO3 using density functional and Boltzmann transport theories, for renewable energy applications. The modeling of the exact electron exchange-correlation has been carried out using both Generalized Gradient Approximation (GGA) and a functional modified with Hubbard interactions. The spin-polarized calculations show that SmFeO3 adopts a G-type antiferromagnetic configuration. The studied compound's electronic band structure and density of states analysis reveal its p-type semiconductor behavior. Furthermore, the optical properties such as real ε1(ω) and imaginary ε2(ω) components of the dielectric function as well as other conventional optical parameters, were investigated. The results show that SmFeO3 is a promising material for optoelectronic applications. The calculated transport properties including the Seebeck coefficient (S), the electrical conductivity (σ/τ), the electronic thermal conductivity (k0/τ) and the electronic figure of merit (ZTe) show significant results. The studied perovskite is also a potential candidate for thermoelectric applications, due to its high Seebeck coefficient, reaching 2388 μV/K, and the large electronic figure of merit which is close to 1 at room temperature. To improve the thermoelectric performance of SmFeO3 material, we have studied the effect of both p-type and n-type doping on its thermoelectric behavior at different temperature values.

Synergistic effect of lone-pair electron and atomic distortion in introducing anomalous phonon transport in layered PbXSeF (X= Cu, Ag) compounds with low lattice thermal conductivity

Using first-principles calculations, self-consistent phonon theory and Boltzmann transport theory, the crystal structure, phonon and electronic transport, and thermoelectric (TE) properties of PbXSeF (X = Cu, Ag) compounds are comprehensive explored in the current work. The heterogeneous bonding characteristics along the in-plane and out-of-plane directions lead to low lattice thermal conductivities in PbXSeF (X = Cu, Ag) compounds. The low lattice thermal conductivity is primarily attributed to strong anharmonicity caused by the lone-pair electrons of Pb. Notably, the PbCuSeF compound, despite the lighter mass in comparison with PbAgSeF, exhibits relatively lower lattice thermal conductivity. Such finding can be attributed to the distortion introduced by Cu atom, which leads to strong quartic anharmonicity, and thereby suppressing the heat-carrying phonons through the rattling-like behavior of Cu atom. The lone-pair electrons of Pb2+ and the heterogeneous bonding characteristics in PbXSeF (X = Cu, Ag) compounds contribute the multi-valley band degeneracy, resulting the decoupling of Seebeck coefficient and electrical conductivity with carrier concentration while generating in a high power factor. Our current work not only illustrates the fundamental insights into the low lattice thermal conductivity and related anomaly of layered PbXSeF (X = Cu, Ag) compounds based on the four-phonon scattering and multiple carrier scattering rates, but also highlights the anisotropic feature of electronic and thermal transport properties.

Ab-initio prediction of gigantic anomalous Nernst effect in ferromagnetic monolayer transition metal trihalides

The anomalous Hall conductivity of all transition metal trihalides was explored using first-principles calculations. Employing the Fukui-Hatsugai-Suzuki method, we found that ferromagnetic monolayersXBr3(X= Pd, Pt) possessed the quantized anomalous Hall conductivity (QAHC) with and without carrier doping. Due to unique QAHC, their transverse thermoelectric properties ofXBr3(X= Pd, Pt) were investigated. Employing the semi-classical Boltzmann transport theory, the transverse thermoelectric coefficient of each monolayer was analyzed. Anomalous Nernst coefficients (ANCs) of theXBr3monolayers were prominent both at and near the Fermi level. Under an assumed relaxation time of 10 fs, the maximum ANCs for the PdBr3(PtBr3) monolayer reached -54.1 (-23.3)µV K-1atT=300 K upon doping with 1.21 × 1014(5.64 × 1013) holes cm-2. The large ANCs of theXBr3monolayers were attributed to the opening of a narrow bandgap generated by spin-orbit coupling both at and near the Fermi level, which led to a large Seebeck-induced charge current and large anomalous Nernst conductivity. These results suggest that ferromagneticXBr3monolayers have significant potential for application in thermoelectric devices.

Electronic, Optical and Thermoelectric Properties of Two-Dimensional Molybdenum Carbon Mo2C-MXenes

We investigate the structural, electronic, optical, and thermoelectric properties of three compositions of Mo2C-MXenes (Mo2CF2, Mo2C(OH)2, and Mo2CO2) from monolayer to multilayer by first principles calculation within Density Functional Theory (DFT) and Boltzmann transport theory. Firstly, the atomic structures of Mo2C-MXenes are optimized, and their respective structures are created with comparative research. Secondly, their electronic band structures and optical properties are studied in detail. The estimation of the bandgap energy of Mo2C-MXenes with its functionalization reveal that most Mo2CF2 and Mo2C(OH)2 layers are semiconductors, while Mo2CO2 behaves as a metal. The electrical and optical properties can be altered by controlling the on-surface functional groups and the number of layers. Computation of the thermoelectric (TE) properties of Mo2C-MXenes reveals that, upon heating to 600 K, Mo2CF2 and Mo2C(OH)2 exhibit a high Seebeck coefficient and a relatively high electrical conductivity. The Seebeck coefficient reaches ~400 µV K−1 at room temperature for all layers of Mo2CF2 MXenes. Our results prove that Mo2CF2 is considered a promising material for thermoelectric devices, while Mo2CO2 does not possess better thermoelectric performance. Mo2C-MXenes from monolayer to multilayer have outstanding properties, such as flexible bandgap energy and high thermal stability, making them promising candidates for many applications, including energy storage and electrode applications.

Optical and thermoelectric properties of layer structured Ba2XS4 (X = Zr, Hf) for energy harvesting applications

The main objective of this research is to provide a comprehensive insight into the optical and thermoelectric properties of layer structured Ba2XS4(X = Zr, Hf) for energy harvesting applications using Density Functional Theory (DFT) and semiclassical Boltzmann transport theory. There is a good match between the computed lattice parameters and the available experimental data. Both compounds are thermodynamically and mechanically stable and they are soft, ductile, machinable, and elastically anisotropic. The indirect band gaps are found to be 1.03 eV for Ba2ZrS4 and 1.48 eV for Ba2HfS4. Both compounds possess a mixture of ionic and covalent bonding confirmed by charge density distribution and Mulliken bond population analysis. The maximum absorption is in the ultraviolet regions (∼13.6eV) of light spectra. The total thermal conductivity increases with temperature due to increasing trend of electronic thermal conductivity. The total thermal conductivity at 700 K along c-axis is 4.6 (6.1 W/mK) for Ba2ZrS4 (Ba2HfS4). For p-type Ba2ZrS4 (Ba2HfS4), power factor (PF) is about 7 (5.7) mW/mK2, whereas for n-type it is about 4 (3.9) mW/mK2 at 700 K along c-axis. The power factors of the studied compounds are much higher than those of the reported GeTe and SnSe which would create great interest for further study. The predicted ZT values at 700 K for p-type Ba2ZrS4 and Ba2HfS4 are 0.7 and 0.6, respectively. These values may further be improved through reduction of thermal conductivity and tuning ductility employing known suitable strategies such as alloying and nano-structuring. Finally, Ba2ZrS4 and Ba2HfS4 can be considered new eco-friendly alternatives to previously studied toxic lead-based thermoelectric materials. Their unique advantages of high thermodynamic stability, non-toxic nature and high performance make them strong candidate for sustainable energy solutions.

Analysis of Electronic and Thermoelectric Properties of Janus Materials Based on Molybdenum

Abstract Thermoelectric devices, which directly convert heat into electrical energy, hold great potential for efficient energy transformation. With the abundant availability of heat energy, global research has increasingly focused on developing thermoelectric materials that enhance conversion efficiency. The performance of these materials is often evaluated using the Figure-of-Merit (ZT), a measure influenced by variables such as the Seebeck coefficient, electrical conductivity, and thermal conductivity. High-performing materials typically exhibit a strong Power Factor (PF) and a high ZT value. This study investigates the thermoelectric properties of Janus materials based on molybdenum, utilizing a computational approach. We employed density functional theory (DFT) to solve Schrödinger’s equations and Boltzmann transport theory through Quantum ESPRESSO and BoltzTraP2 software platforms. The results demonstrate that the studied Janus compounds possess stable structures. The electronic properties indicate direct band gaps of 1.58 eV for MoSSe (a Janus structure combining molybdenum, sulfur, and selenium), 1.04 eV for MoSTe (a combination of molybdenum, sulfur, and tellurium), and 1.3 eV for MoSeTe (a combination of molybdenum, selenium, and tellurium). Indirect band gaps were found to be 0.23 eV for MoTeO, 0.8 eV for MoSeO, and 1.12 eV for MoSO. Among the materials studied, MoSSe exhibited the highest thermoelectric properties, with a power factor of 0.003 W/mK2 for p-type and 0.0031 W/mK2 for n-type. These findings suggest that Janus MoSSe is a promising candidate for the development of 2D thermoelectric devices, potentially advancing thermoelectric technology.

Calculation on power factor and figure of merit in a single-layer NiBr2

Abstract Implementation of the classical Boltzmann transport theory has been performed to calculate the power factor, as well as the figure of merit in a single-layer NiBr2 after performing density functional theory. Those two properties were formulated from the Seebeck coefficient, electron thermal conductivity, and electrical conductivity. An in-plane ferromagnetic formation of magnetic moments in the Ni atoms was applied in the primitive cell. We found a small power factor, but a high figure of merit at the Fermi level near critical temperature. Since the efficiency of thermoelectric materials is represented by the figure of merit, a single-layer NiBr2 is a strong candidate for thermoelectric materials which can be applied in future devices.

Impact of Lattice Strain on the Electronic and Thermoelectric Properties of CoAs3 Skutterudite Material

Using density functional theory (DFT) combined with semi‐classical Boltzmann transport theory, the electronic and thermoelectric properties of binary skutterudite CoAs3 material are investigated up to 30 GPa. Elastic properties calculations confirm the mechanical stability at 0 GPa and under varying hydrostatic pressures, with ductility influenced by pressure. To ensure dynamical stability, the phonon dispersion frequencies are computed at both 0 and 30 GPa. Electronic band structure calculations, using the GGA + TB‐mBJ approximation, indicate that CoAs3 initially exhibits a direct band gap at its equilibrium lattice constant, which shifts to become indirect under increasing pressure. To assess the impact of pressure on the thermoelectric properties of CoAs3, the Seebeck coefficient, thermal conductivities, and figure of merit (ZT) are calculated at pressures of 5, 10, 20, and 30 GPa for various temperatures (300, 600, 900, and 1200 K). These computations provide valuable insights into how varying pressures influence the material's thermoelectric performance. The optimal thermoelectric properties in CoAs3 material are achieved at 5 GPa and 1200 K for n‐doping (20 GPa and 600 K for p‐doping), with an ideal doping concentration of 1.5 × 1021 cm−3 (5.5 × 1018 cm−3). Under these conditions, the material reaches a high figure of merit (ZT) value of 0.52 for n‐doping and 0.49 for p‐doping. These findings underscore CoAs3 as a promising candidate for applications in energy harvesting and optoelectronic systems, showcasing its robust thermoelectric performance under precise pressure and temperature conditions.

Universal correlation between H-linear magnetoresistance and T-linear resistivity in high-temperature superconductors

The signature feature of the ‘strange metal’ state of high-Tc cuprates—its linear-in-temperature resistivity—has a coefficient α1 that correlates with Tc, as expected were α1 derived from scattering off the same bosonic fluctuations that mediate pairing. Recently, an anomalous linear-in-field magnetoresistance (=γ1H) has also been observed, but only over a narrow doping range, leaving its relation to the strange metal state and to the superconductivity unclear. Here, we report in-plane magnetoresistance measurements on three hole-doped cuprate families spanning a wide range of temperatures, magnetic field strengths and doping. In contrast to expectations from Boltzmann transport theory, γ1 is found to correlate universally with α1. A phenomenological model incorporating real-space inhomogeneity is proposed to explain this correlation. Within this picture, superconductivity in hole-doped cuprates is governed not by the strength of quasiparticle interactions with a bosonic bath, but by the concentration of strange metallic carriers.

Hydrostatic Pressure‐Tuning of Opto‐Electronic and Thermoelectric Properties Half‐Heusler Alloy RhTiP With DFT Analysis

ABSTRACTUtilizing DFT along with Boltzmann transport theory, the structural, elastic, electrical, optical, and thermoelectric properties of half‐Heusler compound RhTiP have been calculated in principle to examine the pressure effect in the range of 0–40 GPa. As pressure increases, the volume and normalized lattice parameter decreased. In addition to satisfying the Born stability criterion, which ensured the compound RhTiP “natural stability,” the zero pressure elastic constants and the pressure‐dependent elastic constants are positive up to 40 GPa. The band structure computations guarantee the semiconductor nature of RhTiP, as demonstrated by the presence of electronic band gap of 1.035 eV at zero pressure. Using the Voigt‐Reuss‐Hill (VRH) averaging scheme under pressure, we have determined the values of this compound's bulk modulus , shear modulus , Young's modulus , Pugh ratio , Poisson's ratio , and anisotropy factor . Because the bulk modulus responds linearly to pressure, the material's hardness increases as pressure rises. Additionally, under pressures up to 40 GPa, the optical characteristics of RhTiP, including their reflectivity, absorptivity, conductivity, dielectric constant, refractive index, and loss function, were assessed and discussed. Furthermore, the thermoelectric properties are also studied for the materials and supports the tunning of pressure. This study provides a gateway to how the optoelectronic and transport properties of cubic RhTiP could be tuned by employing external pressure.

Insight into the origins of mobility deterioration in indium phosphide-based epitaxial layer

Ultra-high mobility speciality is a critical figure of merit for ultrapure materials and high-speed optoelectronic devices. However, unintentional doping-inducing various scattering frequently deteriorates mobility capacity. Therefore, how to elucidate the origin of mobility deterioration is still an open and technically challenging issue. Here we report that unintentional-doping silicon ion would be propagated into the indium phosphide (InP)’s epitaxial layer via analysis of time-of-flight and dynamic secondary ion mass spectrometry. The unintentional silicon ion in the InP wafer surface is responsible for the subsequent InGaAs epitaxial layer's mobility attenuation. The first-principles calculations and Boltzmann transport theory prove that polar optical phonon scattering (Fröhlich scattering) in non-doping InGaAs is the dominant scattering mechanism at high temperatures over 100 K. In contrast, the low-temperature scattering process is dominated by ionized impurities scattering. The unintentional silicon ion improves the Fröhlich scattering-dominated critical temperature. Our findings provide insight into the mobility degeneration originating from unintentional pollution and underlying scattering mechanisms, which lay a solid foundation for developing high-grade, super-speed, and low-power photoelectronic devices.

Atomistic spin dynamics simulations of magnonic spin Seebeck and spin Nernst effects in altermagnets

Magnon band structures in altermagnets are characterized by an energy splitting of modes with opposite chirality, even in the absence of applied external fields and relativistic effects, because of an anisotropy in the Heisenberg exchange interactions. We perform quantitative atomistic spin dynamics simulations based on electronic structure calculations on rutile RuO2, a prototypical “d-wave” altermagnet, to study magnon currents generated by thermal gradients. We report substantial spin Seebeck and spin Nernst effects, i.e., longitudinal or transverse spin currents, depending on the propagation direction of the magnons with respect to the crystal, together with a finite spin accumulation associated with nonlinearities in the temperature profile. Our findings are consistent with the altermagnetic spin-group symmetry, as well as predictions from linear spin-wave theory and semiclassical Boltzmann transport theory. Published by the American Physical Society 2024

The thermoelectric properties of the two-dimensional Nowotny-Juza material NaBeX (X = P, As, and Sb)

The two-dimensional β-type Nowotny-Juza phase-filled tetrahedral compound has excellent electrical conductivity, low thermal conductivity and outstanding thermoelectric properties. This study investigated the stability and electronic properties of NaBeX (X = P, As, and Sb) through first-principles calculations. The results demonstrate that these materials are structurally stable and are direct bandgap semiconductors with bandgaps of 0.6542 eV, 0.6549 eV, and 0.6686 eV, respectively. The electrical and thermal transport properties of NaBeX are investigated by combining the deformation potential theory and Boltzmann transport theory. Subsequently, the thermoelectric properties of NaBeX are evaluated at temperatures ranging from 400 to 800 K. The n-type NaBeX materials exhibit large ZT values of 2.48, 2.62, and 1.72. The results of the present study indicate that n-type NaBeX has the potential to be used as a thermoelectric candidate material at temperatures ranging from 400 to 800 K.

First-principles study of optoelectronic and thermoelectric aspects of novel zintl phase SrAg2X2 (X = S, Se, Te) alloys for green energy applications

This work comprehensively investigates the solar energy harvesting and thermoelectric capabilities of innovative Zintl phase SrAg2X2 (X = S, Se, Te) alloys. Herein, the analysis of the structural, optoelectronic, and thermoelectric characteristics of Zintl SrAg2X2 (X = S, Se, Te) compounds has been conducted utilizing the WIEN2k code. The formation energy has been evaluated to elaborate the thermodynamic stability of Zintl compounds. The materials demonstrate characteristics of semiconductors, with anticipated band gap values of 1.78 eV for SrAg2S2, 1.63 eV for SrAg2Se2, and 1.50 eV for SrAg2Te2. The optical characteristics have been examined to assess the potential use of these phases in optoelectronic and photovoltaic systems. The standard Boltzmann transport theory has been used to analyze thermoelectric parameters concerning temperature and chemical potential. Thermoelectric features have also verified the p-type characteristics of these semiconductors. Considerably higher predicted values of the power factor and higher figure of merit demonstrate the capability of thermal energy conversion. Consequently, these outstanding optoelectronic and thermoelectric aspects values indicate that this class of materials may be highly suitable for use in solar and thermoelectric systems.

Influence behavior and mechanism of double-layer Gr stacking configuration on mechanical strength and thermoelectric transport properties of Cu/Gr composites

The mechanical strength, electrical conductivity, and thermal conductivity of Cu/graphene (Gr) composites with Cu (111)/double-layer Gr/Cu (111) structure were investigated by using density functional theory and semi-classical Boltzmann transport theory. The results indicate that, the chemical bonds were generated between the two layers of Gr film, and the maximum charge densities of Gr-Top stacking configuration and Gr-Hollow stacking configuration are 0.104 and 0.118 e/Å3, respectively. Gr-Hollow stacking configuration has the larger mechanical strength and plasticity than Gr-Top stacking configuration. Although the covalent characteristic for the two stacking configurations is identical, the ionic characteristic of Gr-Top stacking configuration is stronger than Gr-Hollow stacking configuration. Therefore, the electron localization of Gr-Top stacking configuration is much stronger, leading to the smaller number of free electrons. The electrical conductivity and thermal conductivity of Gr-Hollow stacking configuration are 2.55 times and 1.63 times those of Gr-Top stacking configuration was achieved. Moreover, as the external longitudinal strain from 0 % to 15 % applied on Cu (111)/double-layer Gr/Cu (111) structure, the thermoelectric transport properties of Gr-Hollow stacking configuration are greater than Gr-Top stacking configuration, while as the strain are 20 % and 25 %, Gr-Top stacking configuration has the larger electric conductivity and thermal conductivity instead.

The scattering lifetime and thermoelectric properties for an inorganic flexible material of α-Ag2S

To clarified the influence of the scattering mechanism on thermoelectric properties α-Ag2S, the relationship between the scattering lifetime and transport properties of the inorganic flexible material α-Ag2S are investigated for the first time using first-principles calculation, Boltzmann transport theory, and the momentum relaxation time approximation (MRTA). Calculations reveal that the static dielectric constant, high frequency dielectric constant, and elastic constant are anisotropic. The acoustic deformation potential scattering (ADP), the ionized impurity scattering (IMP), the piezoelectric scattering (PIE), and the polar optical phonon scattering (POP) of α-Ag2S are first calculated, and the IMP and POP are found to be the major contributions for scattering mechanism. Furthermore, it is also found that the transverse wave of α-Ag2S effects on electrons along the XZ shear strain direction are non-negligible. These insights provide a new direction for the regulation of thermoelectric properties in α-Ag2S by offering a deeper understanding of the scattering mechanisms.