Structural and optoelectronic properties of Mg substituted ZTe (Z=Zn,Cd and Hg) |
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| Affiliation: | 1. University of Belgrade–Vinča Institute of Nuclear Sciences, P.O. Box 522, 11001 Belgrade, Serbia;2. Universidade Nova de Lisboa–Faculdade de Ciências e Tecnologia, Quinta da Torre, 2829–516 Caparica, Portugal;3. Ryazan State Radio Engineering University, Gagarin 59/1, 390005 Ryazan, Russian Federation;4. University of Belgrade–Institute of Physics, Pregrevica 118, 11000 Belgrade, Serbia;1. Center for Computational Materials Science, University of Malakand, Chakdara, Dir (L), Pakistan;2. Department of Physics, University of Malakand, Chakdara, Dir (L) Pakistan;3. Department of Physics, Faculty of Science, University of Isfahan, Hezar Gerib Avenue, Isfahan 81744, Iran;1. Department of Physics, Panjab University, Chandigarh, 160014, India;2. Department of Physics, Sri Guru Gobind Singh College, Chandigarh, 160019, India;3. Physics Department, Faculty of Science, King Abdulaziz University, P. O. Box 80203, Jeddah, 21589, Saudi Arabia;1. Center for Computational Materials Science, Department of Physics, University of Malakand, Chakdara, Dir (Lower), 18800, Pakistan;2. Department of Physics, Gomal University, Dera Ismail Khan, 29220, Pakistan;1. Department of Physics, Panjab University, Chandigarh 160014, India;2. Department of Physics, Sri Guru Gobind Singh College, Chandigarh 160019, India;3. Physics Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia |
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| Abstract: | Wide band gap semiconductor alloys, MgxZ1−xTe (Z=Zn, Cd and Hg), are investigated over a full range of Mg compositions (0≤x≤1) using density functional theory (DFT). The variation in the lattice constant of MgxZ1−xTe is linear with the composition x, and all these alloys obey Vegrd's law. The CdTe (6.50 Å) and MgTe (6.44 Å) are lattice matched compounds, therefore the lattice constant of MgCdTe decreases slightly with the concentration x, whereas the lattice constant also decreases for MgHgTe but increases for MgZnTe. It is due to the fact that Mg has larger size than Zn and smaller size than Cd and Hg. The band gap of these compounds are calculated using the modified Becke–Johnson (mBJ) exchange potential as LDA and GGA are not effective in producing the experimental band gap of a strongly correlated electron system. The calculated band gaps of these compounds cover the range 0–3.5 eV and are consistent with the experimental band gaps. The band gaps exhibit nonlinear behavior or bowing effect with the change in concentration. The frequency dependent optical properties like dielectric functions, and indices of refraction of these ternary systems are also calculated and discussed. |
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| Keywords: | Alloys Optical materials Ab initio calculations Dielectric properties |
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