Phase transition,electronic and optical properties of III-Sb compounds under pressure |
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Authors: | Naeemullah R Khenata Mazharullah S Bin Omran |
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Institution: | 1. Department of Physics, G. D. C. Darra Adam Khel, F. R. Kohat, KPK, Pakistan;2. LPQ3M Laboratory, Institute of Science and Technology, University of Mascara, Algeria, Masacra;3. Materials Modelling Lab, Department of Physics, Islamia College Peshawar (Chartered University), Peshawar, Pakistan;4. Department of Physics and Astronomy, College of Science, King Saud University, Riyadh, Saudi Arabia |
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Abstract: | III-V semiconductors are the backbone of optoelectronic industry. Here, we have performed first principle calculations to investigate the structural, electronic and optical properties of III-Sb (III = B, Al, Ga, Sb) compounds under the effect of pressure. The structural phase transition from zincblende to rocksalt phases is determined by the common tangent of the two E–V curves. The obtained results are in good agreement with the available literature. Compounds make electronic transition from semiconductors to metals under pressure. The calculated band structure in zincblende structure was compared with experimental and theoretical findings. Optical properties including real and imaginary parts of the complex dielectric function, frequency-dependent reflectivity and optical conductivity are explained to characterize the optical nature of these compounds in both phases. |
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Keywords: | DFT FP-LAPW phase transitions band structure optical properties |
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