摘要
采用基于局域密度近似的第一性原理方法计算了InP的能带结构和电子态密度,并对InP晶体的电荷分布进行了Mulliken布局分析。计算表明InP是直接带隙半导体材料,其价带主要由In的5s以及P的3s、3p态电子构成,导带主要由P的3p以及In的5s、5p态电子构成;P原子与In原子的电子重叠布局数达2.30,表明In-P键的共价性较强而离子性较弱。利用Kramers-Kronig色散关系对InP的介电函数、能量损失谱、折射率以及吸收系数等进行了计算,计算结果与实验值基本一致。此外,根据计算的能带结构与态密度分析了InP电子结构与光学性质的内在联系,解释了InP材料光学性能的微观机制。
The band structure, density of states and Mulliken population analysis of InP are performed by the first-principles method within the local density approximation. As shown by the calculation results, InP is predicted a direct semiconductor. The valence bands of InP are attributed to In 5s, P 3s and P 3p orbits and the conduction bands are attributed to P 3p, In 5s and In 5p orbits. The covalency of In-P bond is revealed via the Mulliken population analysis. The dielectric functions, loss function, refractive index and absorption coefficient are calculated based on Kramers-Kronig relations. The calculation results are in agreement with the experimental value. Furthermore, the relation- ships between electronic structure and optical properties are investigated theoretically. For InP materials, the micro mechanism of the optical properties is explained.
出处
《材料导报》
EI
CAS
CSCD
北大核心
2009年第16期8-11,共4页
Materials Reports
基金
高等学校博士学科点专项基金(200801831024)
关键词
INP
第一性原理
能带结构
光学性能
InP, the first-principles, band structure, optical properties
