Optoelectronic and thermoelectric properties of KAuX5 (X = S, Se): a first principles study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F14%3A43886657" target="_blank" >RIV/60076658:12520/14:43886657 - isvavai.cz</a>
Result on the web
<a href="http://link.springer.com/article/10.1007%2Fs10853-013-7798-3" target="_blank" >http://link.springer.com/article/10.1007%2Fs10853-013-7798-3</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s10853-013-7798-3" target="_blank" >10.1007/s10853-013-7798-3</a>

Result language
angličtina
Original language name
Optoelectronic and thermoelectric properties of KAuX5 (X = S, Se): a first principles study
Original language description
The electronic structure as well as optical and thermoelectric properties of the orthorhombic polychalcogenides of gold KAuX5 (X = S, Se) compounds have been investigated using full-potential linearized augmented plane wave within the framework of the density functional theory (DFT). The local density approximation (LDA), generalized gradient approximation (GGA) by Perdew, Burke and Ernzerhof (PBE), Engel-Vosko generalized gradient approximation (EV-GGA), and the recently modified Becke-Johnson approximation (mBJ) formalism are used for the exchange correlation energy to calculate the total energy. The results show that KAuX5 (X = S, Se) is a direct band gap semiconductor at I"-I" point. The total and partial density of states indicate that the statesAu-d, S-p, and Se-p of both compounds have strong contributions to valence band in the energy range from -10 up to 0.0 eV. One can notice from electronic charge density that both compounds show greater iconicity and smaller covalency. Opt
Czech name
—
Czech description
—

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BH - Optics, masers and lasers
OECD FORD branch
—

Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)