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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
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 (en)
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 (en)
skos:notation	RIV/49777513:23640/14:43924003!RIV15-MSM-23640___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0088)
http://linked.open...iv/cisloPeriodika	15 června 2014
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	AL- JAARY, Ali Reshak
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Západočeská univerzita v Plzni / Nové technologie - výzkumné centrum
http://linked.open...dnocenehoVysledku	14208
http://linked.open...ai/riv/idVysledku	RIV/49777513:23640/14:43924003
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Ta3N5; DFT; Visible light irradiation; Photocatalyst (en)
http://linked.open.../riv/klicoveSlovo	Photocatalyst Ta3N5 Visible light irradiation DFT
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[370278F10FC7]
http://linked.open...i/riv/nazevZdroje	Computational Materials Science
http://linked.open...in/vavai/riv/obor	BE
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...vavai/riv/projekt	Centre of the New Technologies and Materials
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	89
http://linked.open...iv/tvurceVysledku	Al-Jaary, Ali H. Reshak
http://linked.open...ain/vavai/riv/wos	000335900300008
issn	0927-0256
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.commatsci.2014.03.035
http://localhost/t...ganizacniJednotka	23640

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