Quantum mechanical computation of structural, electronic, and thermoelectric properties of AgSbSe2
Year: 2015
Type: article
Abstract: In this work, density functional calculations and Boltzmann semiclassical theory of transport are used to investigate structural, electronic, and thermoelectric properties of AgSbSe2 crystal. According to the published experimental measurements, five more likely structures of this compound are considered and their structural and electronic properties are calculated and compared together. Then, thermoelectric properties (electrical conductivity, electronic contribution to the thermal conductivity, power factor, and Seebeck coefficient) of three more stable structures are investigated in the constant relaxation time approximation. Finally, the calculated temperature dependence of Seebeck coefficient is compared with the corresponding experimental measurements of others.
Authors: M Salimi, SH Sharifi, SJ Hashemifar
Institution: Isfahan University of Technology
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W2593961554