Theoretical study on optical and thermoelectric properties of the direct band gap alfa/beta-Ca2CdAs2 pnictide semiconductors
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43923349" target="_blank" >RIV/49777513:23640/14:43923349 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c4ra06700b" target="_blank" >http://dx.doi.org/10.1039/c4ra06700b</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c4ra06700b" target="_blank" >10.1039/c4ra06700b</a>
Alternative languages
Result language
angličtina
Original language name
Theoretical study on optical and thermoelectric properties of the direct band gap alfa/beta-Ca2CdAs2 pnictide semiconductors
Original language description
This article reports the utilization of the density functional theory within the Perdew-Burke-Ernzerhof generalized gradient functional for the electronic structure, optical and thermoelectric properties of the alfa-Ca2CdAs2 and beta-Ca2CdAs2 single crystals. The theoretical calculations show that both compounds are direct band gap semiconductors with optical band gap of 0.96 eV and 0.79 eV at the point for alfa- and beta-phases respectively, which show that these compounds are optically active. The total and projected density of states, electronic charge density and optical properties like complex dielectric function, energy loss function, absorption coefficient, reflectivity, refractive index, and extension coefficient of alfa/beta-Ca2CdAs2 were studied using the above technique. The calculated results for the energy band structures are compared with experimental and other simulated data. Temperature dependent thermoelectric properties such as electrical and thermal conductivity, See
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
RSC Advances
ISSN
2046-2069
e-ISSN
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Volume of the periodical
4
Issue of the periodical within the volume
87
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
46791-46799
UT code for WoS article
000342761800053
EID of the result in the Scopus database
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