First principles studies of the structural, electronic and optical properties of LiInSe2 and LiInTe2 chalcopyrite crystals
| Autor: | Chong-Geng Ma, Mikhail G. Brik |
|---|---|
| Rok vydání: | 2014 |
| Předmět: |
Condensed Matter - Materials Science
Condensed matter physics Chalcopyrite Chemistry business.industry Physics::Optics Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences General Chemistry Condensed Matter Physics Wavelength Crystallography Semiconductor Group (periodic table) visual_art Materials Chemistry visual_art.visual_art_medium Direct and indirect band gaps business Refractive index Electronic properties |
| DOI: | 10.48550/arxiv.1410.7489 |
| Popis: | Detailed first principles calculations of the structural, electronic and optical properties of two representatives of the chalcopyrite group of compounds (LiInSe2 and LiInTe2) are reported in the present paper. Both materials are shown to be the direct band gap semiconductors. Analysis of the electronic properties showed that the degree of covalency increases if Se is substituted by Te. Calculations of the optical properties of both crystals allowed to get reliable approximation of the refractive index as a function of the wavelength. All calculated results were compared with the available experimental data; good agreement was demonstrated. |
| Databáze: | OpenAIRE |
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