相关论文: $zT$-factor enhancement in SnSe: predictions from …
Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$…
Highly oriented polymer films can show considerable anisotropy in the thermoelectric properties leading to power factors beyond those predicted by the widely obeyed power law linking the thermopower $S$ and the electrical conductivity…
Electronic and thermoelectric transport in zigzag monolayer WSe$_2$ nanoribbons are studied under monochromatic irradiation. The electronic structure is described within a six-orbital tight-binding framework constructed from the relevant…
Silicon carbide nanoparticles with diameters around 8 nm and with narrow size distribution have been finely mixed with doped silicon nanopowders and sintered into bulk samples to investigate the influence of nanoinclusions on electrical and…
Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…
We study charge and heat transport from first-principles in the topological Weyl semimetal TaAs. Electron-phonon coupling matrix elements are calculated using density functional perturbation theory and used to derive the thermo-electric…
We develop a first-principles framework for evaluating the fundamental length scales of superconductivity, namely the coherence length $\xi_0$ and the magnetic penetration depth $\lambda_\mathrm{L}$, within superconducting density…
The structural stability, electronic structure, and thermal transport properties of one to six quintuple layers (QLs) of Bi2Se3 are investigated by van der Waals density functional theory and semi-classical Boltzmann theory. The bandgap…
Topological electronic structures are key to the topological classification of quantum materials and play an important role in their physical properties and applications. Recently, SnSe has attracted great research interests due to its…
Thermoelectric properties of the type-I clathrates Ba$_8$Cu$_x$Si$_{46-x}$ ($3.6 \leq x \leq 7$, $x$ = nominal Cu content) are investigated both experimentally and theoretically. The polycrystalline samples are prepared either by melting,…
Recently, it has been found that crystalline tin selenide (SnSe) holds great potential as a thermoelectric material due to its ultralow thermal conductivity and moderate electronic transport performance. As thermoelectric application…
The electronic thermoelectric coefficients are analyzed in the vicinity of one and two Anderson localization thresholds in three dimensions. For a single mobility edge, we correct and extend previous studies, and find universal approximants…
We show that by a simple two-steps measurement protocol one can extract the thermal properties of anisotropic insulator materials. We focus on Bi2Se3 single crystal, a layered crystal with individual sheets held together by Van der Waals…
Motivated by recent theoretical and experimental studies on the role of flatbands in the thermoelectric properties of Ni$_3$In$_{1-x}$Sn$_x$ compounds, we investigate electron transport in two minimal one-dimensional flatband models, the…
The electronic and phonon transport properties of quaternary tetradymite BiSbSeTe2 are investigated using first-principles approach and Boltzmann transport theory. Unlike the binary counterpart Bi2Te3, we obtain a pair of Rashba splitting…
A fully predictive Kinetic Collective Model using first principles phonon spectra and relaxation times is presented. Thermal conductivity values obtained for Si, Ge, C (diamond) and GaAs in a wide range of sizes and temperatures have good…
The Harman method for measuring the thermal conductivity of a sample using the Peltier effect, may also be used to determine the dimensionless figure of merit from just two electrical resistance measurements. We consider a modified version…
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.…
Layered semimetallic van der Waals materials TiSe2 has attracted a lot of attention because of interplay of a charge density wave (CDW) state and superconductivity. Its sister compound TiS2, being isovalent to TiSe2 and having the same…
The recent discovery of high-temperature superconductivity in single-layer iron selenide has generated significant experimental interest for optimizing the superconducting properties of iron-based superconductors through the lattice…