Properties of group III–V semiconductor: BAs

[摘要] The structural, electronic, mechanical, thermal and optical properties of boron arsenide (BAs) semiconductor, which belongs to group III–V, has been studied using the first-principles approach. BAs is a binary semiconductor compound, which has a space group $F-43m$ at ambient temperature. The structural and electronic properties of BAs are found to be in good agreement with the available experimental and theoretical results. Some of the mechanical properties are also in agreement with the data available. The thermal parameters such as Debye temperature, specific heat and Grüneisen parameterare analysed as functions of temperature and pressure.

[学科分类] 材料工程

[关键词] Semiconductors;ab-initio PBEsol-GGA;computational studies;mechanical and physical properties;density functional theory.