相关论文: Tuning the carrier concentration to improve the th…
Electronic and transport properties of CuGaTe$_2$, a hole-doped ternary copper based chalcopyrite type semiconductor, are studied using calculations within the Density Functional Theory and solving the Boltzmann transport equation within…
Transport properties of Cu-based chalcopyrite materials are presented using the full potential linear augmented plane wave method and Boltzmann Semi-classical theory. All the studied compounds appear to be direct band gap semiconductors…
The thermoelectric transport properties of CaMg2Bi2, EuMg2Bi2, and YbMg2Bi2 were characterized between 2 and 650K. As synthesized, the polycrystalline samples are found to have lower p-type carrier concentrations than single-crystalline…
Transition metal-based quaternary chalcogenides have gathered immense attention for various renewable energy applications including thermoelectrics (TE). While low-symmetry and complex structure help to achieve low thermal conductivity, the…
The lattice thermal conductivity of thermoelectric material CuInTe2 is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic potential is constructed by fitting first-principles total…
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…
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…
Recently SnSe compound was reported to have a peak thermoelectric figure-5 of-merit (ZT) of 2.62 at 923 K, but the ZT values at temperatures below 750 K are relatively low. In this work, the electronic structures of SnSe are calculated…
We investigate the structural, mechanical, and thermoelectric properties of lead-free double halide perovskites Cs2TeX6 (X = Cl, Br, I) using first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 band gap is…
We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…
We present an analysis of the potential thermoelectric performance of p-type AgGaTe$_{2}$, which has already shown a $ZT$ of 0.8 with partial optimization, and observe that the same band structure features, such as a mixture of light and…
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…
Double cation chalcohalide have recently been emerged as the interesting candidates for sustainable energy conversion applications, owing to their intrinsic chemical tunability, suitable band gap, and low thermal conductivity. With this…
The electronic and transport properties of (10, 0) single-walled carbon nanotube are studied by performing the first-principles calculations and semi-classical Boltzmann theory. It is found that the (10, 0) tube exhibits considerably large…
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…
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…
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…
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 increase of a thermoelectric material's figure of merit (ZT value) is limited by the interplay of the transport coefficients. Here we report the greatly enhanced thermoelectric performance of a ZrS2 monolayer by the biaxial tensile…