DFT and modified Becke Johnson (mBJ) potential investigations of the optoelectronic properties of SnGa4Q7 (Q = S, Se) compounds: Transparent materials for large energy conversion

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F15%3A43927478" target="_blank" >RIV/49777513:23640/15:43927478 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.solidstatesciences.2015.08.015" target="_blank" >http://dx.doi.org/10.1016/j.solidstatesciences.2015.08.015</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.solidstatesciences.2015.08.015" target="_blank" >10.1016/j.solidstatesciences.2015.08.015</a>

Jazyk výsledku

angličtina

Název v původním jazyce

DFT and modified Becke Johnson (mBJ) potential investigations of the optoelectronic properties of SnGa4Q7 (Q = S, Se) compounds: Transparent materials for large energy conversion

Popis výsledku v původním jazyce

Electronic structure and optical properties of SnGa4Q7 (Q= S, Se) compounds were investigated using a full potential linearized augmented plane wave method based on density functional formalism. Electronic band structures show an indirect semiconductingwide band gap two different approaches (EVGGA and mBJ). The band gap values are estimated at 2.90 (2.25 eV) and 3.11 (2.49 eV) for EV-GGA and mBJ for SnGa4S7 (SnGa4Se7), respectively. Densities of states show that Sn-5s and S/Se-3p/4p states are dominating the region around Fermi level form valence band maximum and conduction band minimum. The computed electronic charge density contours demonstrate that SnGa4Q7 (Q= S, Se) show a mixture between ionic and covalent characters. Optical parameters includingthe dielectric constant, absorption coefficient, reflectivity, refractive index, energy loss function, and birefringence are also reported to investigate the potential role of SnGa4Q7 (Q= S, Se) compounds for solar energy conversion appl

Název v anglickém jazyce

DFT and modified Becke Johnson (mBJ) potential investigations of the optoelectronic properties of SnGa4Q7 (Q = S, Se) compounds: Transparent materials for large energy conversion

Popis výsledku anglicky

Electronic structure and optical properties of SnGa4Q7 (Q= S, Se) compounds were investigated using a full potential linearized augmented plane wave method based on density functional formalism. Electronic band structures show an indirect semiconductingwide band gap two different approaches (EVGGA and mBJ). The band gap values are estimated at 2.90 (2.25 eV) and 3.11 (2.49 eV) for EV-GGA and mBJ for SnGa4S7 (SnGa4Se7), respectively. Densities of states show that Sn-5s and S/Se-3p/4p states are dominating the region around Fermi level form valence band maximum and conduction band minimum. The computed electronic charge density contours demonstrate that SnGa4Q7 (Q= S, Se) show a mixture between ionic and covalent characters. Optical parameters includingthe dielectric constant, absorption coefficient, reflectivity, refractive index, energy loss function, and birefringence are also reported to investigate the potential role of SnGa4Q7 (Q= S, Se) compounds for solar energy conversion appl

Druh

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

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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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

2015

Kód důvěrnosti údajů

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

Název periodika

Solid State Sciences

ISSN

1293-2558

e-ISSN

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Svazek periodika

48

Číslo periodika v rámci svazku

říjen 2015

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

244-250

Kód UT WoS článku

000363347800037

EID výsledku v databázi Scopus

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