Electronic structure and dispersion of optical function of tantalum nitride as a visible light photo-catalyst

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43924003" target="_blank" >RIV/49777513:23640/14:43924003 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.commatsci.2014.03.035" target="_blank" >http://dx.doi.org/10.1016/j.commatsci.2014.03.035</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.commatsci.2014.03.035" target="_blank" >10.1016/j.commatsci.2014.03.035</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic structure and dispersion of optical function of tantalum nitride as a visible light photo-catalyst

Popis výsledku v původním jazyce

Tantalum nitride Ta3N5, as a visible light photocatalyst is studied using the state-of-the-art full potential linear augmented plane wave (FPLAPW) method in a scalar relativistic version. The calculated energy band gap values are vary between 1.1 eV (LDA), 1.2 eV (GGA), 1.5 eV (EVGGA) and 2.1 eV (mBJ). The band gap obtained using mBJ show excellent agreement with the experimental value 2.1 eV than the previous calculation. Thus mBJ potential is applied to investigate the ground state properties of tantalum nitride. The conduction band minimum is located at Y point of BZ, while the valence band maximum is located at the center of BZ indicates that the tantalum nitride is an indirect band gap semiconductor. The calculated electron charge density contoursshow that covalent bond exist between Ta and N atoms. The optical properties are discussed in details to seek deeper insight for the electronic structure. The calculated uniaxial anisotropy of Ta3N5, indicate a strong anisotropy of the o

Název v anglickém jazyce

Electronic structure and dispersion of optical function of tantalum nitride as a visible light photo-catalyst

Popis výsledku anglicky

Tantalum nitride Ta3N5, as a visible light photocatalyst is studied using the state-of-the-art full potential linear augmented plane wave (FPLAPW) method in a scalar relativistic version. The calculated energy band gap values are vary between 1.1 eV (LDA), 1.2 eV (GGA), 1.5 eV (EVGGA) and 2.1 eV (mBJ). The band gap obtained using mBJ show excellent agreement with the experimental value 2.1 eV than the previous calculation. Thus mBJ potential is applied to investigate the ground state properties of tantalum nitride. The conduction band minimum is located at Y point of BZ, while the valence band maximum is located at the center of BZ indicates that the tantalum nitride is an indirect band gap semiconductor. The calculated electron charge density contoursshow that covalent bond exist between Ta and N atoms. The optical properties are discussed in details to seek deeper insight for the electronic structure. The calculated uniaxial anisotropy of Ta3N5, indicate a strong anisotropy of the o

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

Computational Materials Science

ISSN

0927-0256

e-ISSN

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Svazek periodika

89

Číslo periodika v rámci svazku

15 června 2014

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

45-51

Kód UT WoS článku

000335900300008

EID výsledku v databázi Scopus

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