Fe对InP材料电子结构及光学性质的调控机理研究  

Study on the Regulation Mechanism of Electronic Structure and Optical Properties of Fe Doped InP

作　　者：周祎[1] 张昌文[1] 王培吉[1] 

机构地区：[1]济南大学物理科学与技术学院,济南250022

出　　处：《人工晶体学报》2013年第11期2432-2438,共7页Journal of Synthetic Crystals

基　　金：国家自然科学基金(61076088;61172028);山东省青年科学家基金(BS2009CL012);山东省科学技术计划发展项目(J10LA16);山东省自然科学基金(ZR2010EL017)

摘　　要：采用基于密度泛函理论的线性缀加平面波(FLAPW)方法,研究了3d族过渡金属元素Fe对III-V族半导体InP的电子结构和光学性质的调控机理,并对其能带结构和电荷密度分布进行了分析。结果表明,InP为直接带隙半导体,其价带主要由P-3s和3p态构成,而导带则由In-5s电子态构成。当Fe元素替代In原子后,由于Fe和P原子的轨道杂化作用,InP带隙中出现杂质态,Fe-3d态产生自旋极化效应。随着Fe的掺杂浓度增大,Fe-P原子之间轨道杂化作用明显增加,费米能级逐渐进入价带,这导致了材料的电子跃迁几率提高,光学吸收边明显增强,跃迁峰发生红移。The 3d transition metal elements such as Fe element doped III-V semiconductor material InP regulation mechanism of electronic structure and optical properties were studied by full-potential linearized augmented plane wave method. By analysis of the hand structure and charge density distribution, InP is predicted a direct semiconductor. The valence bands of InP are attributed to P-3s and P-3p orbits and the conduction bands are attributed to In-Ss orbits. After Fe element repalces In atoms, due to Fe and P atoms orbital hybrid role, InP band gap appears impurity states, and Fe-3d states generate spin polarization effect, showing the nature of magnetic semiconductor. With the increase of Fe-doped concentration, orbital hybridization between the Fe and P atomic increased significantly, and the Fermi level goes into valence band gradually, which increases the material＇s electronic transition probability, and enhances the optical absorption edge significantly while the transition peaks generated red shift.

关 键 词：能带结构 态密度 光学性质 介电函数 

分 类 号：O472[理学—半导体物理]