• Islam, Mazharul M.
• Boudjemline, A.
• Diawara, B.
• Louail, L.

Abstract

<p>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.</p>

Topics

• density
• impedance spectroscopy
• phase
• theory
• zinc
• semiconductor
• phase transition
• density functional theory
• Boron
• band structure