碳硅共掺杂AlN晶体的电子结构分析.pdfVIP

中国科技论文在线 碳硅共掺杂AlN 晶体的电子结构分析# 闫征，武红磊，郑瑞生** （深圳大学光电工程学院，光电子器件与系统教育部重点实验室，广东省光电子器件与系 5 统重点实验室，广东 深圳 518060 ） 摘要：采用基于密度泛函理论的全势线性缀加平面波法，研究了C:Si 共掺杂纤锌矿AlN 晶 体的32 原子超胞体系，得到了该体系的能带结构、电子态密度等性质，在此基础上分析了 C:Si 共掺杂实现AlN 晶体p 型掺杂的机理。在AlN 晶体的掺杂体系中，当C、Si 的浓度相 10 等时，会形成 C-Si 复合物，但施主和受主杂质相互补偿致使自由载流子浓度较低；当提高 C 的掺杂浓度时，会形成C -Si，C -Si 等复合物，这些复合物的生成能够提高受主杂质的固 2 3 溶度，降低受主激活能，有效提高空穴浓度。分析表明：C:Si 共掺杂有利于获得 p 型 AlN 晶体。 关键词：AlN；第一性原理；共掺杂；电子结构 15 中图分类号：0471 Electronic Structure Analysis of C:Si Codoping AlN Crystals YAN Zheng, WU Honglei, ZHENG Ruisheng 20 (College of Optoelectronic Engineering, Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education, Key Laboratory of Optoelectronic Devices and Systems of Guangdong Province, Shenzhen University, GuangDong ShenZhen 518060) Abstract : The band structure and electronic properties of 32-atom wurtzite AlN supercell system with C:Si codoping is investigated by the full-potential linearized augmented plane wave 25 method(FP-LAPW) based on the Density Functional theory(DFT). If the concentration of doped C atoms is equal with that of Si atoms, C-Si complexes will be formed, but for the compensation effects, the concentration of free carriers will be very low; as the concentration of C atoms is increased, other complexes, such as C -Si, C -Si etc., will be formed. The existence of these 2 3 complexes can increase the solubility of acceptor impurities as well as reducing their activation 30 energ