DFT and modified Becke Johnson (mBJ) potential investigations of the optoelectronic properties of SnGa4Q7 (Q = S, Se) compounds: Transparent materials for large energy conversion

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F15%3A43927478" target="_blank" >RIV/49777513:23640/15:43927478 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.solidstatesciences.2015.08.015" target="_blank" >http://dx.doi.org/10.1016/j.solidstatesciences.2015.08.015</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.solidstatesciences.2015.08.015" target="_blank" >10.1016/j.solidstatesciences.2015.08.015</a>

Result language
angličtina
Original language name
DFT and modified Becke Johnson (mBJ) potential investigations of the optoelectronic properties of SnGa4Q7 (Q = S, Se) compounds: Transparent materials for large energy conversion
Original language description
Electronic structure and optical properties of SnGa4Q7 (Q= S, Se) compounds were investigated using a full potential linearized augmented plane wave method based on density functional formalism. Electronic band structures show an indirect semiconductingwide band gap two different approaches (EVGGA and mBJ). The band gap values are estimated at 2.90 (2.25 eV) and 3.11 (2.49 eV) for EV-GGA and mBJ for SnGa4S7 (SnGa4Se7), respectively. Densities of states show that Sn-5s and S/Se-3p/4p states are dominating the region around Fermi level form valence band maximum and conduction band minimum. The computed electronic charge density contours demonstrate that SnGa4Q7 (Q= S, Se) show a mixture between ionic and covalent characters. Optical parameters includingthe dielectric constant, absorption coefficient, reflectivity, refractive index, energy loss function, and birefringence are also reported to investigate the potential role of SnGa4Q7 (Q= S, Se) compounds for solar energy conversion appl
Czech name
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Czech description
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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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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)

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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