Engle-Vosko GGA Approach Within DFT Investigations of the Optoelectronic Structure of the Metal Chalcogenide Semiconductor CsAgGa2Se4

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F16%3A43928684" target="_blank" >RIV/49777513:23640/16:43928684 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s11664-015-4192-8" target="_blank" >http://dx.doi.org/10.1007/s11664-015-4192-8</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s11664-015-4192-8" target="_blank" >10.1007/s11664-015-4192-8</a>

Result language
angličtina
Original language name
Engle-Vosko GGA Approach Within DFT Investigations of the Optoelectronic Structure of the Metal Chalcogenide Semiconductor CsAgGa2Se4
Original language description
Metal chalcogenide semiconductors are playing a significant role in the development of materials for energy and nanotechnology applications. First principle calculations were applied on CsAgGa2Se4 to investigate its optoelectronic structure and bonding characteristics, using full potential linear augmented plane wave (FP-LAPW) method within the frame work of generalized gradient approximations (GGA) and Engle-Vosko GGA functionals (EV-GGA). The band structure from EV-GGA shows that the valence band maximum (VBM) and conduction band minimum (CBM) are situated at I" with a band gap value of 2.15 eV. A mixture of orbitals from Ag 4p6/4d10, Se 3d10, Ga 4p1, Se 4p4 and Ga 4s2 states are playing a primary role to lead to a semiconducting character of the present chalcogenide. The charge density iso-surface shows a strong covalent bonding between Ag-Se and Ga-Se atoms. The imaginary part of dielectric constant reveals that the threshold (first optical critical point) energy of dielectric function occur 2.15 eV. It is obvious that with a direct large band gap and large absorption coefficient, CsAgGa2Se4 might be considered as potential material for photovoltaic applications.
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
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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