Electronic and optical properties of BAs under pressure

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

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)4272-4277
Number of pages6
JournalPhysica B: Condensed Matter
Volume406
Issue number22
Early online date24 Aug 2011
DOIs
Publication statusPublished - 15 Nov 2011

Keywords

  • Band structure
  • Boron arsenide
  • Dielectric function
  • Phase transition
  • Pressure effect

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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