Electronic, bonding and optical properties of the LiGaGe2X6 (X = S, Se, and Te) compounds: An ab initio study
In order to gain an insight into the bonding and to characterize linear and nonlinear optical properties of three infrared LiGaGe2S6, LiGaGe2Se6, and LiGaGe2Te6 compounds, we performed an ab initio calculation based on density functional theory. The calculations determined lattice parameters, band g...
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| Format: | Article |
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Elsevier
2019
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| author | Azzi, O. Hacene, F. Boukli Ferouani, Abdel Karim Ouahrani, Tarik Reshak, Ali Hussain |
| author_facet | Azzi, O. Hacene, F. Boukli Ferouani, Abdel Karim Ouahrani, Tarik Reshak, Ali Hussain |
| author_sort | Azzi, O. |
| collection | UM |
| description | In order to gain an insight into the bonding and to characterize linear and nonlinear optical properties of three infrared LiGaGe2S6, LiGaGe2Se6, and LiGaGe2Te6 compounds, we performed an ab initio calculation based on density functional theory. The calculations determined lattice parameters, band gaps, dipole moments, and second harmonic components that commonly agreed well with the available experimental data. We show in this article, through a large body of calculations, the trend in the row of participating anions, S ⟶ Se ⟶ Te, enhances the polarization effect and the coordination structure distortions in the polyhedra groups forming the bonding pattern of the cell. This one also affects both the electronic and the optical properties, making the compounds more propitious for device-based optical applications. |
| first_indexed | 2024-03-06T05:50:14Z |
| format | Article |
| id | um.eprints-20109 |
| institution | Universiti Malaya |
| last_indexed | 2024-03-06T05:50:14Z |
| publishDate | 2019 |
| publisher | Elsevier |
| record_format | dspace |
| spelling | um.eprints-201092019-01-23T02:33:14Z http://eprints.um.edu.my/20109/ Electronic, bonding and optical properties of the LiGaGe2X6 (X = S, Se, and Te) compounds: An ab initio study Azzi, O. Hacene, F. Boukli Ferouani, Abdel Karim Ouahrani, Tarik Reshak, Ali Hussain Q Science (General) QC Physics TJ Mechanical engineering and machinery In order to gain an insight into the bonding and to characterize linear and nonlinear optical properties of three infrared LiGaGe2S6, LiGaGe2Se6, and LiGaGe2Te6 compounds, we performed an ab initio calculation based on density functional theory. The calculations determined lattice parameters, band gaps, dipole moments, and second harmonic components that commonly agreed well with the available experimental data. We show in this article, through a large body of calculations, the trend in the row of participating anions, S ⟶ Se ⟶ Te, enhances the polarization effect and the coordination structure distortions in the polyhedra groups forming the bonding pattern of the cell. This one also affects both the electronic and the optical properties, making the compounds more propitious for device-based optical applications. Elsevier 2019 Article PeerReviewed Azzi, O. and Hacene, F. Boukli and Ferouani, Abdel Karim and Ouahrani, Tarik and Reshak, Ali Hussain (2019) Electronic, bonding and optical properties of the LiGaGe2X6 (X = S, Se, and Te) compounds: An ab initio study. Optik, 180. pp. 782-791. ISSN 0030-4026, DOI https://doi.org/10.1016/j.ijleo.2018.11.127 <https://doi.org/10.1016/j.ijleo.2018.11.127>. https://doi.org/10.1016/j.ijleo.2018.11.127 doi:10.1016/j.ijleo.2018.11.127 |
| spellingShingle | Q Science (General) QC Physics TJ Mechanical engineering and machinery Azzi, O. Hacene, F. Boukli Ferouani, Abdel Karim Ouahrani, Tarik Reshak, Ali Hussain Electronic, bonding and optical properties of the LiGaGe2X6 (X = S, Se, and Te) compounds: An ab initio study |
| title | Electronic, bonding and optical properties of the LiGaGe2X6 (X = S, Se, and Te) compounds: An ab initio study |
| title_full | Electronic, bonding and optical properties of the LiGaGe2X6 (X = S, Se, and Te) compounds: An ab initio study |
| title_fullStr | Electronic, bonding and optical properties of the LiGaGe2X6 (X = S, Se, and Te) compounds: An ab initio study |
| title_full_unstemmed | Electronic, bonding and optical properties of the LiGaGe2X6 (X = S, Se, and Te) compounds: An ab initio study |
| title_short | Electronic, bonding and optical properties of the LiGaGe2X6 (X = S, Se, and Te) compounds: An ab initio study |
| title_sort | electronic bonding and optical properties of the ligage2x6 x s se and te compounds an ab initio study |
| topic | Q Science (General) QC Physics TJ Mechanical engineering and machinery |
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