相关论文: High thermoelectric performance of distorted Bismu…

Thermoelectric properties of two-dimensional (2D) Dirac materials are calculated within linearized Boltzmann transport theory and relaxation time approximation. We find that the gapless 2D Dirac material exhibits poorer thermoelectric…

The effective transport coefficients and figure of merit ZT for anisotropic systems are derived from a macroscopic formalism. The full tensorial structure of the transport coefficients and the effect of the sample boundaries are included.…

Utilizing the non-coherent quantum transport formalism, we investigate thermoelectric performance across dissipative superlattice configurations in the linear regime of operation. Using the {\it{dissipative}} non-equilibrium Green's…

Using a first principles approach to electron transport, we calculate the electrical and thermoelectrical transport properties of a series of molecular wires containing benzo-difuran subunits. We demonstrate that the side groups introduce…

Nanoporous materials are a promising platform for thermoelectrics in that they offer high thermal conductivity tunability while preserving good electrical properties, a crucial requirement for high- effciency thermal energy conversion.…

Using first-principles method and Boltzmann theory, we provide an accurate prediction of the electronic band structure and thermoelectric transport properties of alpha-MgAgSb. Our calculations demonstrate that only when an appropriate…

We present numerical simulations of the acoustic-phonon-limited mobility, $\mu_{ac}$, and phonon-drag thermopower, $S^{g}$, in two-dimensional electron gases confined in MgZnO/ZnO heterostructures. The calculations are based on the…

The phonon thermal transport properties of twisted bi-layer graphene are investigated using lattice dynamics and the Boltzmann transport equation. The thermal conductivities of 13.2 and 21.8 twisted configurations are 56% and 36% lower than…

Bipolar carrier transport is often a limiting factor in the thermoelectric efficiency of narrow bandgap materials at high temperatures due to the reduction in the Seebeck coefficient and the introduction of an additional term to the thermal…

The thermoelectric figure of merit of the Heusler alloy TiFe$_{1.5}$Sb was investigated by first-principles calculations of lattice thermal conductivity. The electronic thermal conductivity, electrical conductivity, and Seebeck coefficient…

Improvements in the thermoelectric properties of Half-Heusler materials have been achieved by means of a micrometer-scale phase separation that increases the phonon scattering and reduces the lattice thermal conductivity. A detailed study…

We present an investigation of the thermoelectric properties of cubic perovskite SrTiO3. The results are derived from a combination of calculated transport functions obtained from Boltzmann transport theory in the constant scattering time…

A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…

The newly emerging monolayer phosphorene was recently predicted to be a promising thermoelectric material. In this work, we propose to further enhance the thermoelectric performance of phosphorene by the strain-induced band convergence. The…

In order to improve the thermoelectric performance of TiCoSb we have substituted 50% of Ti equally with Zr and Hf at Ti site and Sb with Sn and Se equally at Sb site. The electronic structure of Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 is investigated…

Metals have high electronic conductivities, but very low Seebeck coefficients, which traditionally make them unsuitable for thermoelectric materials. Recent studies, however, showed that metals can deliver ultra-high thermoelectric power…

Thermoelectric materials offer a promising route for efficient heat-to-power conversion. In search of materials functional at high and low operating temperatures, we investigate the thermoelectric properties of two-dimensional lead halide…

In this study, we calculate the $T$=300 K scattering and thermoelectric transport properties of rhombohedral GeTe using first-principles modeling. The room-temperature phase of GeTe has a layered structure, with cross-plane and in-plane…

The two-dimensional M$_2$Z$_4$ materials are proposed as suitable replacements for silicon channels in field-effect transistors (FETs). In the present work, the ThSi$_2$N$_4$ monolayer from the family, with the very appropriate electron…

We report a giant thermoelectric figure of merit $ZT$ (up to 6 at 1100 K) in $n$-doped lanthanum oxysulphate LaSO. Thermoelectric coefficients are computed from ab initio bands within Bloch-Boltzmann theory in an energy-, chemical…