Electronic and optical properties of BAs under pressure

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 fro...

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Bibliographic Details
Published inPhysica. B, Condensed matter Vol. 406; no. 22; pp. 4272 - 4277
Main Authors Boudjemline, A., Islam, Mazharul M., Louail, L., Diawara, B.
Format Journal Article
LanguageEnglish
Published Kidlington Elsevier B.V 15.11.2011
Elsevier
Subjects
Approximation
Band structure
Band structure of solids
Boron arsenide
Condensed matter
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Dielectric function
Electron states
Electronics
Exact sciences and technology
General theory
Mathematical analysis
Metal-insulator transitions and other electronic transitions
Optical properties
Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation
Optical properties of bulk materials and thin films
Phase transition
Physics
Pressure effect
Semiconductors
Spectra
Band structure
Dielectric function
Pressure effect
Boron arsenide
Phase transition
Semiconductor semimetal transition
Pressure effects
Blende structure
Phase transformations
Enthalpy
Electronic density of states
Absorption coefficients
Optical properties
Density functional method
Generalized gradient approximation
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Summary: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 141GPa. 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 0–30eV. The dependence of pressure on band structure and optical spectra is also investigated. The results are compared with available theoretical and experimental data.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2011.08.043