Electronic structure and dispersion of optical function of tantalum nitride as a visible light photo-catalyst
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Electronic structure and dispersion of optical function of tantalum nitride as a visible light photo-catalyst
Original language 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 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
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BE - Theoretical physics
OECD FORD branch
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Result continuities
Project
<a href="/en/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centre of the New Technologies and Materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computational Materials Science
ISSN
0927-0256
e-ISSN
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Volume of the periodical
89
Issue of the periodical within the volume
15 června 2014
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
45-51
UT code for WoS article
000335900300008
EID of the result in the Scopus database
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