相关论文: $zT$-factor enhancement in SnSe: predictions from …

Van der Waals superlattices are important for tailoring the electronic structures and properties of layered materials. Here we report the superconducting properties and electronic structure of a natural van der Waals superlattice…

An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…

In two-dimensional (2D) magnetic systems, large magnetic anisotropy is needed to stabilize the magnetic order according to Mermin-Wagner theorem. Based on density functional theory (DFT) calculations, we propose that the magnetic…

SnSe monolayers experience a temperature induced two-dimensional Pnm2$_1 \to$ P4/nmm structural transformation precipitated by the softening of vibrational modes. The standard theoretical treatment of thermoelectricity---which relies on a…

The electronic structure and thermoelectric properties of ZrRuTe-based Half-Heusler compounds are studied using density functional theory (DFT) and Boltzmann transport formalism. Based on rigorous computations of electron relaxation time…

This study analyzes thermoelectric properties of a one-dimensional random conductor which shows localization effects and simultaneously includes resonant scatterers yielding sharp conductance resonances. These sharp features give rise to a…

We report the crystal growth and structural and electronic properties of superconducting, van der Waals layered PtTe. Easily cleavable crystals with a plate-like morphology consistent with the layered structure were grown from a platinum…

For the first time, we have reported in this study an ab initio investigation on elastic properties, Debye temperature, Mulliken population, Vickers hardness, and charge density of superconducting ScRhP and ScIrP phosphides. The optimized…

As a result of suppressed phonon conduction, large improvements of the thermoelectric figure of merit, ZT, have been recently reported for nanostructures compared to the raw materials' ZT values. It has also been suggested that low…

In this work we present a detailed study and derivation of the thermopower and thermoelectric coefficient of nano-granular metals at large tunneling conductance between the grains, g_T>> 1. An important criterion for the performance of a…

We present an overview of recent studies of the charge transport in the field effect transistors on the surface of single crystals of organic low-molecular-weight materials. We first discuss in detail the technological progress that has…

The effect of interface scattering on the performance of disordered, nanocomposite thermoelectric materials is studied theoretically using effective medium theory and direct numerics. The interfacial electronic and phonon scattering…

Advances in optimizing thermoelectric material efficiency have seen a parallel activity in theoretical and computational advances. In the current work, it is shown that the calculation of exact Fermi-Dirac integrals enables the…

Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…

First principles phase diagram calculations, that included van der Waals interactions, were performed for the bulk transition metal dichalcogenide system $(1-X) \cdot WS_{2} - (X) \cdot WTe_{2}$. To obtain a converged phase diagram, a…

Cu$_3$SbSe$_4$ is a promising thermoelectric material due to high thermopower ($>400\ \mu$V/K) at 300K and higher. Although it has a simple crystal structure derived from zinc blende structure, previous work has shown that the physics of…

Here, we have investigated the thermoelectric properties of FeMnScGa alloy by combined use of full potential linearized augmented plane-wave (FP-LAPW) method and Boltzmann transport theory implemented in Wien2K and BoltzTraP code,…

Thermoelectrics (TE) materials manifest themselves in direct conversion of temperature differences to electric power and vice versa. Despite remarkable advances have been achieved in the past decades for various TE systems, the energy…

We performed Boltzmann transport calculation to obtain the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and thermoelectric figure of merit (ZT) for Dirac systems. We found an enhancement of ZT due to the…

Recently, $\mathrm{BaSn_2}$ is predicted to be a strong topological insulator by the first-principle calculations. It is well known that topological insulator has a close connection to thermoelectric material, such as $\mathrm{Bi_2Te_3}$…