Mechanical stability and optoelectronic behavior of BeXP2 (X = Si and Ge) chalcopyrite
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F20%3A00347516" target="_blank" >RIV/68407700:21220/20:00347516 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.cjph.2020.01.007" target="_blank" >https://doi.org/10.1016/j.cjph.2020.01.007</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cjph.2020.01.007" target="_blank" >10.1016/j.cjph.2020.01.007</a>
Alternative languages
Result language
angličtina
Original language name
Mechanical stability and optoelectronic behavior of BeXP2 (X = Si and Ge) chalcopyrite
Original language description
We have conducted a first-principles study on the structural, electronic, optical and elastic properties of BeSiP(2 )and BeGeP2 chalcopyrite compounds. Using the density functional theory (DFT), implemented in both full potential linear muffin-fin orbital (FP-LMTO) and Vienna Ab initio simulation (VASP) packages. The FP-LMTO is used for the determination of the structural, electronic and optical properties, while the VASP is used to determine the elastic constants that give indications about the material stability. The obtained equilibrium structural parameters are in good agreement with available results. An investigation of the band gap indicates that our compounds possess a semiconductor behavior with direct band gap for BeSiP2 and with an indirect band gap for BeGeP2. The energy band gaps decreased by changing Be atoms from Si to Ge. We have calculated the dielectric function epsilon(omega). The obtained results show that these materials are promising semiconductors for photovoltaic applications. For the elastic properties, the single-crystal elastic constants C-ij, shear anisotropic factors A, as well as polycrystalline bulk, shear and Young's modulus (B, G and E) and Poisson's ratio v have been predicted. The generalized elastic stability criteria for a tetragonal crystal are well satisfied, indicating that BeSiP2 and BeGeP2 are mechanically stable in the chalcopyrite structure.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10306 - Optics (including laser optics and quantum optics)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chinese Journal of Physics
ISSN
0577-9073
e-ISSN
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Volume of the periodical
64
Issue of the periodical within the volume
April
Country of publishing house
TW - TAIWAN (PROVINCE OF CHINA)
Number of pages
9
Pages from-to
174-182
UT code for WoS article
000522637000016
EID of the result in the Scopus database
2-s2.0-85079607361