A first principles study of electronic and optical properties of the polar quaternary chalcogenides beta-A(2)Hg(3)Ge(2)S(8)(A=K and Rb)

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F15%3A43925979" target="_blank" >RIV/49777513:23640/15:43925979 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.mssp.2015.02.042" target="_blank" >http://dx.doi.org/10.1016/j.mssp.2015.02.042</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.mssp.2015.02.042" target="_blank" >10.1016/j.mssp.2015.02.042</a>

Result language
angličtina
Original language name
A first principles study of electronic and optical properties of the polar quaternary chalcogenides beta-A(2)Hg(3)Ge(2)S(8)(A=K and Rb)
Original language description
The ?-A2Hg3Ge2S8 (A = K and Rb) materials have a unique structure, possessing the high infrared transmission. More studies on ?-A2Hg3Ge2S8 (A = K and Rb) are significant to investigate the probability of using these materials for optoelectronic devices.This work present the results dealing with electronic and optical properties of ?-A2Hg3Ge2S8 (A = K and Rb) obtained from first-principles calculations. We used the full potential linear augmented plane wave (FPLAPW) scheme, in the framework of DFT withmodified becke johnson approximation (mBJ). We present the band structure, density of states (DOS), and electronic charge density. In addition, the band structure calculation suggests that the ?-A2Hg3Ge2S8 (A = K and Rb) are semiconductors with indirectband gaps of 2.497 and 2.481 eV for ?-K2Hg3Ge2S8 and beta-Rb2Hg3Ge2S8 compounds, which is in excellent agreement with the estimated value of 2.7 eV for ?-K2Hg3Ge2S8. An exhaustive study of the electronic density of states and the electron
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
<a href="/en/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centre of the New Technologies and Materials</a><br>
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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