Electronic and optical properties of BAs under pressure

被引：25

作者：

Boudjemline, A. ^{[1
]}

Islam, Mazharul M. ^{[2
,3
]}

Louail, L. ^{[1
]}

Diawara, B. ^{[2
]}

机构：

[1] Univ Setif, Fac Sci, Dept Phys, Lab Elaborat Nouveaux Mat & Leurs Caracterisat, Setif, Algeria

[2] Univ Paris 06, Lab Phys Chim Surfaces, ENSCP, CNRS,UMR 7045,Ecole Natl Super Chim Paris, F-75231 Paris 05, France

[3] Bond Univ, Inst Phys & Theoret Chem, D-53115 Bonn, Germany

来源：

PHYSICA B-CONDENSED MATTER | 2011年 / 406卷 / 22期

关键词：

Phase transition; Pressure effect; Band structure; Dielectric function; Boron arsenide; III-V; STRUCTURAL-PROPERTIES; ELASTIC-CONSTANTS; BORON-COMPOUNDS; SOLAR-CELLS; BAND-GAP; BP; 1ST-PRINCIPLES; BN; BSB;

D O I：

10.1016/j.physb.2011.08.043

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：4272 / 4277

页数：6

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