相关论文: CuAlTe$_2$: A promising bulk thermoelectric materi…
We theoretically unveil the unconventional possibility to achieve extremely high thermoelectric power factors in lightly doped narrow gap semiconductors with asymmetric conduction/valence bands operated in the bipolar transport regime.…
Materials with reduced dimensionality offer beneficial density-of-states (DOS) profiles for thermoelectric energy conversion, but can be impractical in realistic devices. Encouragingly, bulk high-symmetry materials can also exhibit similar…
The band structure of the novel low-temperature thermoelectric material, \CBT, is calculated and analyzed using the semi-classic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties a…
In this first-principles study, we investigated the thermoelectric properties of the full-Heusler compound CsK$_2$Sb at different compressive strains. This material exhibits a valence band structure with significant effective mass…
Thermoelectric effects enable the direct conversion between thermal and electrical energy and provide an alternative route for power generation and refrigeration. The clathrate Ba8Ga16Ge30 has the highest figure of merit (ZT ~ 1) among…
The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport and thermoelectric properties of the 2D transition metal…
The electronic, phonon and thermoelectric transport properties of (PbTe)2 layer are systematically investigated by using first-principles pseudopotential method and Boltzmann transport equation. Our calculations demonstrate that there is a…
We theoretically investigate the thermoelectric properties of semiconducting (gapped) materials by varying the degrees of polynomials in their energy dispersion relations, in which either the valence or conduction energy dispersion depends…
We present here the thermoelectric properties of olivine-type Fe2GeCh4 (Ch = S, Se and Te) using the linear augmented plane wave method based on first principles density functional calculations. The calculated transport properties using the…
A potential thermoelectric material CuAlO$_2$ is theoretically studied. We first construct a model Hamiltonian of CuAlO$_2$ based on the first principles band calculation, and calculate the Seebeck coefficient. Then, we compare the model…
The thermoelectric properties of La-filled skutterudites are discussed from the point of view of their electronic structures. These are calculated from first principles within the local density approximation. The electronic structure is in…
The electronic structures and thermoelectric properties of $\mathrm{Cs_2[PdCl_4]I_2}$ are investigated by the first-principles calculations and semiclassical Boltzmann transport theory. Both electron and phonon transport are considered to…
Improving energy efficiency by recovering waste heat and providing thermal protection is of high technological importance. This work investigates the chalcogenide compounds CdGa2Te4 and ZnGa2Te4 using density functional theory and…
Half Heusler (HH) thermoelectric alloys provide a wide platform to choose materials with non-toxic and earth abundant elements. This article presents an ab-initio theoretical evaluation of electrical and thermal transport properties of…
In 2016, bulk tellurium was experimentally observed as a remarkable thermoelectric material. Recently, two-dimensional (2D) tellurium, called tellurene, has been synthesized and has exhibited unexpected electronic properties compared with…
Heusler compounds have emerged as important thermoelectric materials due to their combination of promising electronic transport properties, mechanical robustness and chemical stability -- key aspects for practical device integration. While…
The design of uranium-based thermoelectric materials presents a novel and intriguing strategy for directly converting nuclear heat into electrical power. Using high-level first-principles approach combined with accurate solution of…
Low band gap thermoelectric materials suffer from bipolar effects at high temperatures, with increased electronic thermal conductivity and reduced Seebeck coefficient, leading to reduced power factor and low ZT figure of merit. In this work…
Heusler type compounds have long been recognized as potential thermoelectric (TE) materials. Here, the experimentally observed TE properties of Fe$_{2}$VAl are understood through electronic structure calculations in the temperature range of…
Thermoelectric materials can generate electricity directly utilizing heat and thus, they are considered to be eco-friendly energy resources. The thermoelectric efficiency at low temperatures is impractically small, except only a few bulk…