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过渡金属(V,Cr,Mn,Fe,Co,Ni)掺杂Ga N的电子结构及光学性质,分析掺杂对电子结构及光学性质的影响.结果表明,过渡金属掺杂在Ga N的禁带中引入杂质能带,除掺Fe体系外其它掺杂体系都表现为半金属性.除掺Fe和Ni体系在低能区没有出现光吸收外,其它体系均在低能区杂质能级处出现光吸收.
Electronic structure and optical properties of GaN systems doped with transition metals （ GaN∶TM, TM=V,Cr,Mn,Fe, Co,Ni） are studied with first-principles calculations. Influences of transition metals on electronic structure and optical properties are discussed. It shows that doped materials are direct semiconductors with half-metal property except Fe-doped material. Transition metal impurity introduces defect levels in energy gap of GaN, which is contributed by 3d electron states of transition metals. For GaN∶V, Cr, Mn, Co, absorption peaks appear near defect level in low energy region. These peaks can be attributed to transiton between 3d electrons and N-2p electrons.
作者
董艳锋
李英
DONG Yanfeng LI Ying(College of Physics and Engineering, Qufu Normal University, Qufu 273165, China School of Material Science and Engineering, Hebei University of Technology, Tianjin 300130, China)
出处
《计算物理》
CSCD
北大核心
2016年第4期490-498,共9页
Chinese Journal of Computational Physics
基金
国家自然科学基金(11204064)
曲阜师范大学博士启动基金(2012052)和曲阜师范大学实验室开放课题(sk201404)资助项目
关键词
GAN
过渡金属掺杂
电子结构
光学性质
GaN
GaN
transition-metal-doped
electronic structure
optical property
