Ab initio Study of Electronic Properties of BxIn1_xP alloys

摘要：

Using first-principles calculations in the generalized gradient approximation (GGA), electronic properties of zinc-blende BP and BΧIn1-ΧP were studied by CASTEP simulation program. The conduction-band sequence for BP at T point in Brillouin zone(BZ) is p-like F15c and s-like T1c in magnitude sequence, the conduction band minimum (CBM) is along the A line between the T and X points-at approximately 0.8(1,0,0) 2π/a. Using 32-atom special quasirandom structure (SQS16) to model a random alloy, in the boron concentration of 0-18.75％ range for BΧIn1-ΧP alloys, a large (6.5eV) and relatively composition-independent direct-gap bowing parameter is obtained, small addition of boron to InP will raise the direct-gap, the average increment in this range is about 12meV/％B.

关键词： bowing parameter direct-gap GGA boride alloys

作者: Yongzhao Xu Deping Xiong Hongcheng Wang Lixian Fan

作者单位: Department of Electronic Engineering, Dongguan University of Technology, Dongguan, Guangdong 523808, School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 5100

会议类型: 国际会议

会议名称: 2011 International Conference on Electronics and Optoelectronics(2011电子学与光电子学国际会议 ICEOE 2011)

会议地点: 大连

会议语种:英文

页码: 1061-1063

在线出版日期: 2011-07-29（万方平台首次上网日期，不代表论文的发表时间）