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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

ISSN

0370-1972

e-ISSN

—

Svazek periodika

253

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

8

Strana od-do

583-590

Kód UT WoS článku

000371634800026

EID výsledku v databázi Scopus

2-s2.0-84959464980