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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

JOURNAL OF MATERIALS SCIENCE

ISSN

0022-2461

e-ISSN

—

Svazek periodika

49

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

14

Strana od-do

1179-1192

Kód UT WoS článku

000328261200024

EID výsledku v databázi Scopus

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