Mn掺杂GaN电子结构和光学性质研究  

Electronic structure and optical properties of GaN with Mn-doping

作　　者：邢海英[1] 范广涵[1] 赵德刚[2] 何苗[1] 章勇[1] 周天明[1] 

机构地区：[1]华南师范大学光电子材料与技术研究所,广州510631 [2]中国科学院半导体研究所集成光电子学国家重点联合实验室,北京100083

出　　处：《物理学报》2008年第10期6513-6519,共7页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:50602018);广东省自然科学基金(批准号:06025083);广东省科技攻关计划(批准号:2006A10802001);广州市科技攻关重大项目(批准号:2005Z12D0071);粤港关键领域重点突破项目(批准号:207A010501008)资助的课题.~~

摘　　要：采用基于密度泛函理论的第一性原理平面波赝势法计算不同Mn浓度掺杂GaN晶体的电子结构和光学性质.计算结果表明Mn掺杂GaN使得Mn 3d与N2p轨道杂化,产生自旋极化杂质带,材料表现为半金属性,非常适于自旋注入,说明该种材料是实现自旋电子器件的理想材料,折射率在带隙处出现峰值,紫外区光吸收系数随Mn浓度的增加而增大.Calculations of the electronic structure and the density of states of GaN with Mn are carried out by means of first-principles plane-wave pesudopotential method based on density functional theory. The results reveal a 100% spin polarized impurity band in band structure of Ga1-xMnx N due to hybridization of Mn 3d and N 2p orbitals. The material is half metallic and suited for spin injectors. In addition, a peak of refractive index can be observed near the energy gap. The absorption coefficient increases in the UV region with the increase of the Mn content.

关 键 词：Mn掺杂GaN 第一性原理 电子结构 光学性质 

分 类 号：O474[理学—半导体物理]