Electronic and optical properties of orthorhombic LiInS2 and LiInSe2: A density functional theory investigation |
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| Authors: | Tian-hui Ma Chun-hui Yang Ying Xie Liang Sun Wei-qiang Lv Rui Wang Chong-qiang Zhu Meng Wang |
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| Affiliation: | aSchool of Chemical Engineering and Technology, Harbin Institute of Technology, Harbin 150001, People’s Republic of China;bLaboratory of Physical Chemistry, School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080, People’s Republic of China;cDepartment of Chemistry, Mudanjiang Normal College, Mudanjiang 157012, People’s Republic of China |
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| Abstract: | The structural, electronic and optical properties of two orthorhombic crystals, LiInS2 and LiInSe2, were calculated using the density functional theory. The optimized unit cells are in good agreement with experimental data. It is shown that the two crystals belong to the semiconductors with a direct energy band gap of about 3.17 eV for LiInS2 and 2.63 eV for LiInSe2. The important structural character of the two compounds is that there is a strong hybridization between In-5s, 5p orbits and S-3p (Se-4p) orbits at upper valence bands. The fundamental understanding on how the different anion (Se and S) affects the electronic and optical properties of the two crystals was highlighted in our calculations. The optical properties include the dielectric spectra, absorption, reflectivity and energy-loss spectra, and the origin of spectral peaks were analyzed based on the electronic structures. The results indicate that the two compounds are promising IR crystal materials. |
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| Keywords: | DFT Orthorhombic semiconductors Electronic structure Optical properties |
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