Density functional theory based study of the physical properties of cesium based cubic halide perovskites CsHgX3 (XF and Cl)
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F22%3A00355032" target="_blank" >RIV/68407700:21220/22:00355032 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1002/er.7321" target="_blank" >https://doi.org/10.1002/er.7321</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/er.7321" target="_blank" >10.1002/er.7321</a>
Alternative languages
Result language
angličtina
Original language name
Density functional theory based study of the physical properties of cesium based cubic halide perovskites CsHgX3 (XF and Cl)
Original language description
Structural, elastic, electronic, and optical properties of Cs-based halide perovskite compounds CsHgX3 (XF and Cl) are computed in the framework of density functional theory (DFT). The obtained optimized lattice parameters are found to agree with available experimental and other theoretical data. Elastic parameters, such as anisotropic factor, bulk modulus, elastic constants, Pugh's ratio, and Poisson's ratio, are predicted. It is observed from the elastic properties measurements that these compounds are ductile, anisotropic, and mechanically stable. Band structures and density of states (DOS) are performed for the computation of electronic properties and it is found that the calculated bandgap of CsHgF3 is of an indirect and semiconductive nature, while CsHgCl3 reveals metallic nature. For more clarification of electronic properties, the DOS presents the different contributions of valence states to valence and conduction bands. Optical properties, such as real and imaginary parts of dielectric functions, reflectivity, extinction coefficients, absorption coefficients, optical conductivity, and refractive indices, are also calculated in the energy range 0 to 30 eV. From the optical properties, it is found that these materials possess high absorption and refractive index, due to which it can be deemed as a suitable candidate for optical lenses and optical coating materials.
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
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
International Journal of Energy Research
ISSN
0363-907X
e-ISSN
1099-114X
Volume of the periodical
46
Issue of the periodical within the volume
3
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
2467-2476
UT code for WoS article
000700065500001
EID of the result in the Scopus database
2-s2.0-85115670314