Structural,elastic, electronic and optical properties of new layered semiconductor BaGa2P2 |
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| Affiliation: | 1. Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif 1, 19000 Setif, Algeria;2. Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara, Algeria;3. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;4. Materials Modelling Lab, Department of Physics, Islamia College, Peshawar, Pakistan;5. Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, 01000 Kangar, Perlis, Malaysia;1. Physics and Optoelectronic Engineering College, Taiyuan University of Technology, Taiyuan 030024, China;2. Key Lab of Advanced Transducers and Intelligent Control System, Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, China;1. Department of Chemistry, University of Arkansas at Little Rock, 2801 South University Avenue, Little Rock, AR 72204, USA;2. Center for Integrative Nanotechnology Sciences, University of Arkansas at Little Rock, 2801 South University Avenue, Little Rock, AR 72204, USA |
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| Abstract: | We report the results of a detailed first-principles based density functional theory study of the structural, elastic, electronic and optical properties of a recently synthesized layered semiconductor BaGa2P2. The optimized structural parameters are in excellent agreement with the experimental structural findings, which validates the used theoretical method. The single crystal and polycrystalline elastic constants are numerically estimated using the strain–stress method and Voigt–Reuss–Hill approximations. Predicted values of the elastic constants suggest that the considered material is mechanically stable, brittle and very soft material. The three-dimensional surface and its planar projections of Young’s modulus are visualized to illustrate the elastic anisotropy. It is found that Young’s modulus of BaGa2P2 show strong dependence on the crystallographic directions. Band structure calculation reveals that BaGa2P2 is a direct energy band gap semiconductor. The effective masses of electrons and holes at the minimum of the conduction band and maximum of the valence band are numerically estimated. The density of state, charge density distribution and charge transfers are calculated and analyzed to determine the chemical bonding nature. Dielectric function, refractive index, extinction coefficient, absorption coefficient, reflectivity and electron-loss energy function spectra are computed for a wide photon energy range up to 20 eV. Calculated optical spectra exhibit a noticeable anisotropy. |
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| Keywords: | Elastic moduli Electronic properties Optical properties |
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