First principles prediction of the elastic, electronic and optical properties of Sn3X4 (X = P, As, Sb, Bi) compounds: Potential photovoltaic absorbers
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F19%3A00340848" target="_blank" >RIV/68407700:21220/19:00340848 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.cjph.2019.03.012" target="_blank" >https://doi.org/10.1016/j.cjph.2019.03.012</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cjph.2019.03.012" target="_blank" >10.1016/j.cjph.2019.03.012</a>
Alternative languages
Result language
angličtina
Original language name
First principles prediction of the elastic, electronic and optical properties of Sn3X4 (X = P, As, Sb, Bi) compounds: Potential photovoltaic absorbers
Original language description
We report a first-principles study of structural, mechanical and optoelectronic properties of the Sn3X4 (X = P, As, Sb, Bi) compounds. The calculations were performed using the full-potential linearized augmented plane wave approach (FP-LAPW). The structural and mechanical properties of Sn3X4 (X = P, As, Sb, Bi) compounds were obtained using GGA-PBE. In addition, The Tran-Blaha modified Becke-Johnson exchange potential (TB-mBJGGA) technique was used to calculated the optoelectronic properties. The calculated electronic band structures and density of states reveal a direct band gap at F points varied from 0.11 eV to 1.23 eV for X = P, As, Sb, Bi. The optical absorption calculations show that all compounds have high absorption coefficients about twenty times greater than that of CuInSe2 and CdTe in the visible region. The high absorption of these materials could be attributed to the localized p-states of cation (X = P, As, Sb, Bi) in the lower region of the conduction band.
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
2019
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
59
Issue of the periodical within the volume
June
Country of publishing house
TW - TAIWAN (PROVINCE OF CHINA)
Number of pages
8
Pages from-to
265-272
UT code for WoS article
000469349900027
EID of the result in the Scopus database
2-s2.0-85064265868