Electronic and optical properties of ZnSc2S4 and CdSc2S4 cubic spinels by the modified Becke–Johnson density functional |
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| Affiliation: | 1. Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria;2. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;3. Department of Physics, University of Bordj Bou-Arreridj, 34000, Algeria;1. Department of Materials Science and Engineering, University of Rajshahi, Rajshahi, 6205, Bangladesh;2. Bangamata Sheikh Fojilatunnesa Mujib Science and Technology University, Jamalpur, 2012, Bangladesh;3. Department of Physics, Mawlana Bhashani Science and Technology University, Santosh, Tangail, 1902, Bangladesh;4. Department of Electronic and Telecommunication Engineering, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalgonj, 8100, Bangladesh;5. Department of Electrical and Electronic Engineering, International Islamic University Chittagong, Kumira, Chittagong, 4318, Bangladesh;1. Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Saudi Arabia;2. Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Saudi Arabia;3. Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, 11671, Riyadh, Saudi Arabia;4. Advanced Functional Materials & Optoelectronics Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia;1. Department of Physics, Hakim Sabzevari University, Sabzevar, Iran;2. Department of Physics, University of Bojnord, Bojnord, Iran;1. Physics and Astronomy Department, College of Science, King Saud University, Riyadh, Saudi Arabia;2. Materials Growth and Simulation Laboratory, Department of Physics, University of the Punjab, Lahore, 54000, Pakistan;3. Chemical Engineering Department, College of Engineering, King Saud University, Riyadh, Saudi Arabia;1. Department of Physics, Chittagong University of Engineering and Technology (CUET), Chittagong, 4349, Bangladesh;2. Department of Physics, Mawlana Bhashani Science and Technology University, Santosh, Tangail-1902, Bangladesh;3. Department of Arts & Science, Bangladesh Army University of Science and Technology, Saidpur, 5310, Nilphamari, Bangladesh;4. School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, QLD, 4000, Australia;5. Department of Physics, Jessore University of Science and Technology, Jessore, 7408, Bangladesh;6. International Islamic University Chittagong, Kumira, Chittagong, 4318, Bangladesh;7. Department of Physics, University of Rajshahi, Rajshahi, 6205, Bangladesh;1. Department of Physics and Astronomy, University of Toledo, Toledo, OH, 43606, USA;2. Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, NY, 12180, USA |
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| Abstract: | Structural, electronic and optical properties of the ZnSc2S4 and CdSc2S4 cubic spinels have been investigated by means of the full-potential (linearized) augmented plane wave plus local orbitals based on density functional theory. The exchange-correlation potential is treated by the GGA–PBEsol [J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, K. Burke, Phys. Rev. Lett. 100 (2008) 136406] and the recently proposed modified Becke–Johnson potential approximation (mBJ) [F. Tran, P. Blaha, Phys. Rev. Lett. 102 (2009) 226401], which successfully corrects the band-gap problem found with GGA for a wide range of materials. The obtained structural parameters are in good agreement with the available experimental data. This gives support for the predict properties for ZnSc2S4 and CdSc2S4. The band structures reveal that both compounds are semiconductor with a direct gap. The obtained gap values show that mBJ is superior for estimating band gap energy. We have calculated the electron and hole effective masses in different directions. The density of states has been analyzed. Based on our electronic structure obtained using the mBJ method we have calculated various optical properties, including the complex dielectric function ɛ(ω), complex index of refraction n(ω), reflectivity coefficient R(ω), absorption coefficient α(ω) and electron energy-loss function L(ω) as functions of the photon energy. We find that the values of zero-frequency limit ɛ1(0) increase with decreasing the energy band gap in agreement with the Penn model. The origin of the peaks and structures in the optical spectra is determined in terms of the calculated energy band structures. |
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| Keywords: | Cubic spinel sulfides Ab initio calculations Electronic properties Optical properties |
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