Electronic structure, effective mass, and optical dispersion of 2-mercapto-5-methyl-1,3,4-thiadiazole: density functional theory calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43922654" target="_blank" >RIV/49777513:23640/14:43922654 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.mssp.2014.05.054" target="_blank" >http://dx.doi.org/10.1016/j.mssp.2014.05.054</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.mssp.2014.05.054" target="_blank" >10.1016/j.mssp.2014.05.054</a>
Alternative languages
Result language
angličtina
Original language name
Electronic structure, effective mass, and optical dispersion of 2-mercapto-5-methyl-1,3,4-thiadiazole: density functional theory calculations
Original language description
Density functional theory was used to calculate the electronic band structure, effective mass, and optical dispersion of 2-mercapto-5-methyl-1,3,4-thiadiazole (MMTD). The exchange correlation potential was treated using the local density approximation, generalized gradient approximation, and modified Becke Johnson approximation. The calculated band structure shows that MMTD has a direct energy bandgap. The partial density of states revealed strong hybridization between N p, C p, N s, and H s orbitals. The electronic charge density distribution confirmed partial ionic and strong covalent C-N, C-C, C-H, and N-N bonds. We also calculated the optical dielectric function and related optical properties (refractive index, extinction coefficient, absorption coefficient, and reflectivity).
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
Materials Science in Semiconductor Processing
ISSN
1369-8001
e-ISSN
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Volume of the periodical
26
Issue of the periodical within the volume
říjen 2014
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
649-656
UT code for WoS article
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EID of the result in the Scopus database
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