相关论文: Thermoelectric properties of AgGaTe$_2$ and relate…
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…
The electronic and transport properties of CuInTe2 chalcopyrite are investigated using density functional calculations combined with Boltzmann theory. The band gap predicted from hybrid functional is 0.92 eV, which agrees well with…
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…
High thermoelectric properties are associated with the phonon-glass electron-crystal paradigm. Conventional wisdom suggests that the optimal bandgap of semiconductor to achieve the largest power factor should be between 6 and 10 kbT. To…
Copper-based chalcopyrite semiconductors have attracted sustained interest owing to their promising thermoelectric (TE) performance, yet the microscopic origins of their TE behavior remain incompletely understood. Here, we systematically…
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…
We study theoretically the effects of anisotropy on the thermoelectric performance of $p$-type AgBiSe$_2$. We present an apparent realization of the thermoelectric benefits of one-dimensional "plate-like" carrier pocket anisotropy in the…
Searching for the high-performance thermoelectric (TE) materials has always been a long-held dream in the thermoelectricity field. Recently, it is found in experiments that the largest figure of merit ZT of $2.6$ can be reached in SnSe…
We report on the thermoelectric properties of nickel doped Ag2-xNixTe (x = 0, 0.015, 0.025 & 0.055, 0.115, 0.155) nanostructures in the temperature (T) range of 5 K to 575 K. The electrical resistivity of Ag2Te nanostructure shows metallic…
The best thermoelectric materials are believed to be heavily doped semiconductors. The presence of a bandgap is assumed to be essential to achieve large thermoelectric power factor and figure of merit. In this work, we study HgTe as an…
As thermoelectric generators can convert waste heat into electricity, they play an important role in energy harvesting. The metal chalcogenide AgBiSe2 is one of the high-performance thermoelectric materials with low lattice thermal…
Recently, the superionic thermoelectrics, which typify the novel `phonon-liquid electron-crystal' concept, have attracted enormous attention due to their ultralow thermal conductivity and high figure-of-merit (zT). However, their high zT is…
Tellurium (Te) is an intrinsically p-type doped narrow bandgap semiconductor with excellent electrical conductivity and low thermal conductivity. Bulk trigonal Te has been theoretically predicted and experimentally demonstrated to be an…
Systemic optimization of thermoelectric materials is arduous due to their conflicting electrical and thermal properties. A strategy based on Design of Experiments and machine learning is developed to optimize the thermoelectric efficiency…
The waste heat management becomes very important with increasing energy demand and limited fossil resources. Here, we demonstrate thermoelectric performance of allotropic TeSe2. Based on the first-principle calculations, we confirm the…
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…
High thermoelectric performance in oxides requires stable conductive materials that have suitable band structures. Here we show based on an analysis of the thermopower and related properties using first-principles calculations and Boltzmann…
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…
Thermoelectric properties of polycrystalline p-type ZrTe5 are reported in temperature (T) range 2 - 340 K. Thermoelectric power (S) is positive and reaches up to 458 uV/K at 340 K on increasing T. The value of Fermi energy 16 meV, suggests…
Lead chalcogenides are the promising thermoelectric (TE) materials having narrow band gap. The present work investigates the TE behaviour of PbSe in the temperature range 300-500 K. The transport properties of the sample have been studied…