Si掺杂过渡元素Sc、Ti、V、Cr电子结构研究  

Study of electronic structure of silicon doped with Sc,Ti,V or Cr

作　　者：马坡 于杰[2] 叶未[2] 唐雪莲[2] 董琳玲[2] 

机构地区：[1]西安市产品质量监督检验院,陕西西安710065 [2]昆明理工大学材料科学与工程学院,云南昆明650093

出　　处：《合肥工业大学学报（自然科学版）》2013年第5期543-546,共4页Journal of Hefei University of Technology：Natural Science

基　　金：国家自然科学基金资助项目(50874054);昆明理工大学大学生创新计划资助项目(101067438);稀贵与有色金属教育部重点实验室开放基金资助项目(2010z1403)

摘　　要：文章采用第一性原理的平面波赝势方法,对单晶Si掺杂4种过渡元素的体系从晶格参数、电子结构以及光学性质等方面进行了理论计算与研究。计算结果表明,在4种掺杂元素中,掺杂Cr元素的晶格参数、晶胞体积反而变小,晶胞能最低,体系也最稳定。从体系的电子结构分析发现,在单晶Si中掺杂这4种过渡元素时,掺杂Cr元素的体系杂化最为剧烈,吸收峰位于费米面以上的2.42～2.80eV区域,是由Si的2p电子与Cr的3d轨道作用所致,在该区域的波长为443～513nm,位于可见光区,同时掺杂Cr的体系最稳定。The first-principles based plane-wave pseudo-potential method was applied to investigating the lattice parameter, electronic structure and optical property of pure Si doped with four transition metals. The numerical results show that Si doped with Cr has the opposite trend from Si doped with Sc, Ti or V, the lattice parameter and cell volume bility is better. The analysis of electronic structure become less, the cell energy is lower, and the stashows that the most intense hybridization occurs in Cr doped system, the absorption peak is located at the region of 2.42-2.80 eV and the hybridization between Si and doping element is contributed by 2p-state of silicon and 3d-state of doping element. The wavelength in this region is 443-513 nm and the hybridization for Cr element is the most intense and stable.

关 键 词：第一性原理 晶格参数 电子结构 光学性质 过渡元素 

分 类 号：TB321[一般工业技术—材料科学与工程]