Optoelectronic structure and related transport properties of BiCuSeObased oxychalcogenides: First principle calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F16%3A43929403" target="_blank" >RIV/49777513:23640/16:43929403 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.solidstatesciences.2016.05.012" target="_blank" >http://dx.doi.org/10.1016/j.solidstatesciences.2016.05.012</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.solidstatesciences.2016.05.012" target="_blank" >10.1016/j.solidstatesciences.2016.05.012</a>
Alternative languages
Result language
angličtina
Original language name
Optoelectronic structure and related transport properties of BiCuSeObased oxychalcogenides: First principle calculations
Original language description
Recent experiments have revealed that the p-type BiCuSeO-based oxychalcogenides compounds exhibit a high thermoelectric figures of merit due to their very low lattice thermal conductivities and moderate Seebeck coefficient in the medium temperature range. In the present work, we reported on the optoelectronic and thermoelectric properties using the full potential linear augmented plane wave method and modified Becke-Johnson potential with spin-orbit coupling. The properties show that the BiCuSeObased oxychalcogenides exhibit a semiconductor behavior with band gap values of 0.51, 0.45 and 0.41 eV for BiCuSO, BiCuSeO, and BiCuTeO, respectively. Due to their prominent role for thermoelectric applications, we combined Boltzmann transport theory to DFT results to compute the transport properties, mainly electronic conductivity, thermal conductivity, Seebeck coefficient and power factor. The present results show the dominance of BiCuTeO for thermoelectric application compared to the BiCuSO and BiCuSeO.
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
SOLID STATE SCIENCES
ISSN
1293-2558
e-ISSN
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Volume of the periodical
58
Issue of the periodical within the volume
AUG 2016
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
8
Pages from-to
86-93
UT code for WoS article
000381588100011
EID of the result in the Scopus database
2-s2.0-84975248775