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Electronic and optical properties of BAs under pressure |
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| Authors: | A Boudjemline Mazharul M Islam L LouailB Diawara |
| Institution: | a Laboratoire d’Elaboration de Nouveaux Matériaux et leurs Caractérisations, Department of Physics, Faculty of Sciences, University of Setif, Algeria b Laboratoire de Physico-Chimie des Surfaces, CNRS-ENSCP (UMR # 7045), Ecole Nationale Supérieure de Chimie de Paris, Université Pierre et Marie Curie, 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05, France c Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, 53115 Bonn, Germany |
| Abstract: | The electronic and optical properties of boron arsenide (BAs) in the zinc-blende (ZB) and rock-salt (RS) phases have been studied by the density functional theory (DFT) method based on the generalized gradient approximation (GGA). Using the enthalpy-pressure data, the structural phase transition from ZB to RS is observed at 141 GPa. Our calculated electronic properties show that ZB-BAs is a semiconductor, whereas RS-BAs is a semi-metal. Calculations of the dielectric function and absorption coefficient have been performed for the energy range 0-30 eV. The dependence of pressure on band structure and optical spectra is also investigated. The results are compared with available theoretical and experimental data. |
| Keywords: | Phase transition Pressure effect Band structure Dielectric function Boron arsenide |
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