First principles calculations of electronic and optical properties of Ag2S |
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| Affiliation: | 1. Laboratoire LPMC, Département de Physique, Faculté des Sciences, Université Tunis El-Manar, Tunis 2092, Tunisia;2. Laboratoire LCAE, Département de Chimie, Faculté des Sciences, Université Tunis El-Manar, 2092, Tunisia;1. Institute of Solid State Chemistry, Russian Academy of Sciences, Ekaterinburg, 620990, Russian Federation;2. Research Institute of Physics and Applied Mathematics, Ural Federal University, Lenin Av. 51, Ekaterinburg, 620000, Russian Federation;1. Departamento de Investigación en Física, Universidad de Sonora, Apdo. Postal 5-88, 83190 Hermosillo, Son., Mexico;2. CONACYT Research Fellow, Departamento de Investigación en Física, Universidad de Sonora, Apdo. Postal 5-88, 83190 Hermosillo, Son., Mexico;1. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg 620990, Russia;2. Institute of High-Temperature Electrochemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg 620137, Russia |
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| Abstract: | A theoretical study of structural, electronic and optical properties of Ag2S is presented using the full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, the modified Becke Johnson (MBJ) potential coupled with Local Density Approximation (LDA) was used for the exchange-correlation potential calculation. Ground state properties are determined for the bulk material in monoclinic phase. Band structure reveals that this compound is a direct energy band gap semiconductor. MBJLDA results for the band gap of this compound are much better than those obtained using LDA, Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and Engel–Vosko's GGA (EV-GGA). A very good agreement is observed between MBJLDA band gap and corresponding experimental values as compared to other calculations. Optical constants including the dielectric function, refractive index, extinction coefficient, electron energy loss function, reflectivity and absorption coefficient are obtained and discussed. |
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| Keywords: | Chalcogenides Ab initio calculations Electronic properties Optical properties |
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