Elucidating linear and nonlinear optical properties of defect chalcopyrite compounds ZnX2Te4 (X=Al,Ga, In) from electronic transitions |
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| Affiliation: | 1. Laboratoire de Génie des Procédés, Département de Mécanique, Ammar Thelidji University of Laghouat, Route de Ghardaïa, B.P.73G, Algeria;2. Laboratoire de Physique des Matériaux, Ammar Thelidji University of Laghouat, Route de Ghardaïa, B.P.73G. Laghouat, Algeria;3. Physics Department, College of Science, King Faisal University, Al-Hasa 31982, Saudi Arabia;4. Colleges of Science, Physics Department, P.O.BOX 50927, Alfaisal University, Riyadh, 11533, Saudi Arabia;1. Institute of Telecommunications, Warsaw University of Technology, Poland;2. Department of Electrical and Information Technology, Lund University, Sweden;3. UMR CNRS 5506 LIRMM, Université de Montpellier, Montpellier, France;1. School of Materials Science and Engineering, Nanchang University, Jiangxi 330031, PR China;2. Nanoscale Science and Technology Laboratory, Institute for Advanced Study, Nanchang University, Jiangxi 330031, PR China;1. Department of Physics, Manipal University Jaipur, Jaipur 303007, Rajasthan, India;2. Department of Electrical Engineering, Manipal University Jaipur, Jaipur 303007, Rajasthan, India;1. New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic;2. College of Science, Physics Department, Alfaisal University, Riyadh 11533, Saudi Arabia;1. Université de Carthage, Centre National des Recherches en Sciences des Matériaux, Laboratoire de Valorisation des Matériaux Utiles, Technopôle Borj Cedria, B.P. 73, 8027, Soliman, Tunisia;2. Department of Chemistry, College of science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, 11623, Saudi Arabia;3. Laboratory of Nanomaterials and Renewable Energy Systems, Research and Technology Center of Energy, Borj-Cedria Science and Technology Park, BP 95, 2050, Hammam-Lif, Tunisia;4. Department of Chemistry, School of Physical and Chemical Science, Faculty of Natural and Agricultural Sciences, North-West University, Mafikeng Campus, Private Bag X2046, Mmabatho, 2735, South Africa;5. Material Science Innovation and Modelling (MaSIM) Research Focus Area, Faculty of Natural and Agricultural Sciences, North-West University, Mafikeng Campus, Private Bag X2046, Mmabatho, 2735, South Africa;6. Chemistry, Sudan University of Science and Technology, Khartoum, 11111, Sudan |
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| Abstract: | We presented a theoretical study of electronic band structure of three compounds ZnAl2Te4, ZnGa2Te4 and ZnIn2Te4 using pseudo potential method within density functional theory. Calculated band structures show that all band gaps are direct with at Γ with values of 1.639eV for ZnAl2Te4, 1.026eV for ZnGa2Te4and 0.836eV ZnIn2Te4. The linear properties based on dielectric function and non-linear optical properties based on second harmonic generation (SHG) were computed. The origin of four critical points (peaks) determined from the second derivative of the imaginary part of the dielectric function is elucidated. The use of individual k-points and individual combination of valence and conduction bands dependent matrix of the dielectric function and the nonlinear optical susceptibility allowed to a precise determination of inter band optical transitions. Indeed, inter-band analysis shows the high intensity of non-linear effect compared to linear effect. Moreover, non-linear inter-band optical transitions involve lower valence bands and higher conduction bands. |
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| Keywords: | Nonlinear optical properties Chalcopyrite DFT Electronic transitions |
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