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Statements

Subject Item
n2:RIV%2F49777513%3A23640%2F14%3A43924003%21RIV15-MSM-23640___
rdf:type
skos:Concept n15:Vysledek
dcterms:description
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 contours show 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 optical dielectric functions. The absorption spectrum show that the absorption occurs in the visible region which makes Ta3N5 as an active photocatalyst under visible light irradiation. Ta3N5 crystal almost behaves as transparent in the higher wavelength light. 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 contours show 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 optical dielectric functions. The absorption spectrum show that the absorption occurs in the visible region which makes Ta3N5 as an active photocatalyst under visible light irradiation. Ta3N5 crystal almost behaves as transparent in the higher wavelength light.
dcterms:title
Electronic structure and dispersion of optical function of tantalum nitride as a visible light photo-catalyst Electronic structure and dispersion of optical function of tantalum nitride as a visible light photo-catalyst
skos:prefLabel
Electronic structure and dispersion of optical function of tantalum nitride as a visible light photo-catalyst Electronic structure and dispersion of optical function of tantalum nitride as a visible light photo-catalyst
skos:notation
RIV/49777513:23640/14:43924003!RIV15-MSM-23640___
n3:aktivita
n7:P
n3:aktivity
P(ED2.1.00/03.0088)
n3:cisloPeriodika
15 června 2014
n3:dodaniDat
n12:2015
n3:domaciTvurceVysledku
n18:5751586
n3:druhVysledku
n8:J
n3:duvernostUdaju
n19:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
14208
n3:idVysledku
RIV/49777513:23640/14:43924003
n3:jazykVysledku
n13:eng
n3:klicovaSlova
Ta3N5; DFT; Visible light irradiation; Photocatalyst
n3:klicoveSlovo
n6:Visible%20light%20irradiation n6:DFT n6:Photocatalyst n6:Ta3N5
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[370278F10FC7]
n3:nazevZdroje
Computational Materials Science
n3:obor
n4:BE
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
1
n3:projekt
n10:ED2.1.00%2F03.0088
n3:rokUplatneniVysledku
n12:2014
n3:svazekPeriodika
89
n3:tvurceVysledku
Al-Jaary, Ali H. Reshak
n3:wos
000335900300008
s:issn
0927-0256
s:numberOfPages
7
n11:doi
10.1016/j.commatsci.2014.03.035
n14:organizacniJednotka
23640