Ab initio study of TaON, an active photocatalyst under visible light irradiation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43922672" target="_blank" >RIV/49777513:23640/14:43922672 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c4cp00285g" target="_blank" >http://dx.doi.org/10.1039/c4cp00285g</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c4cp00285g" target="_blank" >10.1039/c4cp00285g</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Ab initio study of TaON, an active photocatalyst under visible light irradiation

Popis výsledku v původním jazyce

Tantalum oxynitride has been studied as an active photocatalyst under visible light, using a full potential linearized augmented plane wave method within the framework of density functional theory. The electronic and optical properties of TaON are calculated using local density approximation (LDA), generalized gradient approximation (GGA), Engel-Vosko generalized gradient approximation (EVGGA) and the modified Becke-Johnson (mBJ) potential approximation to describe the exchange-correlation potential. The calculated band gap value obtained by the mBJ approximation approach (2.5 eV) is very close to the experimental result (2.5 eV). We found that hybridization among the Ta-d, O-p and N-p states results in the formation of a covalent bond between Ta-N andTa-O. The calculated optical properties confirm that the TaON is an active photocatalyst under visible light irradiation. TaON has a high dielectric constant and the components show anisotropy in the energy range between 3.0 eV and 10.0

Název v anglickém jazyce

Ab initio study of TaON, an active photocatalyst under visible light irradiation

Popis výsledku anglicky

Tantalum oxynitride has been studied as an active photocatalyst under visible light, using a full potential linearized augmented plane wave method within the framework of density functional theory. The electronic and optical properties of TaON are calculated using local density approximation (LDA), generalized gradient approximation (GGA), Engel-Vosko generalized gradient approximation (EVGGA) and the modified Becke-Johnson (mBJ) potential approximation to describe the exchange-correlation potential. The calculated band gap value obtained by the mBJ approximation approach (2.5 eV) is very close to the experimental result (2.5 eV). We found that hybridization among the Ta-d, O-p and N-p states results in the formation of a covalent bond between Ta-N andTa-O. The calculated optical properties confirm that the TaON is an active photocatalyst under visible light irradiation. TaON has a high dielectric constant and the components show anisotropy in the energy range between 3.0 eV and 10.0

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

<a href="/cs/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centrum nových technologií a materiálů (CENTEM)</a><br>

Návaznosti

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

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

16

Číslo periodika v rámci svazku

22

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

10558-10565

Kód UT WoS článku

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EID výsledku v databázi Scopus

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