Engel-Vosko generalized gradient approximation within DFT investigations of optoelectronic and thermoelectric properties of copper thioantimonates(III) and thioarsenate(III) for solar energy conversion

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F16%3A43928685" target="_blank" >RIV/49777513:23640/16:43928685 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/pssb.201552435" target="_blank" >http://dx.doi.org/10.1002/pssb.201552435</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/pssb.201552435" target="_blank" >10.1002/pssb.201552435</a>

Result language
angličtina
Original language name
Engel-Vosko generalized gradient approximation within DFT investigations of optoelectronic and thermoelectric properties of copper thioantimonates(III) and thioarsenate(III) for solar energy conversion
Original language description
The electronic structure and optical properties of Rb2Cu2Sb2S5, Cs2Cu2Sb2S5 and Rb8Cu6As8S19 were investigated using first principle based on Engel-Vosko generalized gradient approximation (EV-GGA). The calculated band structures and density of states confirm that these compounds have an indirect band gap. The bands near the Fermi level are mainly contributed from Cu-3d states along with a small participation of S-3p states. The partial density of states shows that Cs and Rb elements are bonded ionically to sulfur, while Cu, Sb, As and S element show covalent bonds with each other. From the electronic structure and using EV-GGA, the frequency dependent optical parameters such as real and imaginary parts of the dielectric functions, energy loss function and reflectivity were calculated. These optical parameters prove that these compounds are potentially interesting for the field of optoelectronic and optical devices. The temperature dependent thermoelectric properties such as the electrical conductivity, Seebeck coefficient, thermal conductivity and power factor were calculated based on combination of DFT output and Boltzmann transport theory.
Czech name
—
Czech description
—

Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)