物理学报2018，Vol.67Issue(4)：203-211,9.DOI:10.7498/aps.67.20172096
Cu,O共掺杂AlN晶体电子结构与光学性质研究
Electronic structure and optical properties of Cu-O co-doped AlN
摘要
Abstract
The geometry parameters, band structure, electronic density of states, and optical properties of AlN before and after being co-doped by Cu and O are investigated by the ultra-soft pseudo-potential plane wave based the density functional theory. The results show that the lattice volume increases and the total energy of the system decreases after doping. The Cu doping system makes Cu 3d electrons hybridize with its nearest neighbor N 2p electrons strongly. In the Cu-O co-doped system, Cu and O attract each other to overcome the repelling of acceptor Cu atoms, thereby increasing the doping concentration of Cu atoms and the stability of the system. Dielectric function calculation results show that Cu-O co-doping can improve the optical transition characteristics in low energy area of AlN electrons, and thus enhancing the optical transition of electrons in visible area. The complex refractive index calculation results indicate that Cu-O co-doped system increases the absorption of low frequency electromagnetic wave.关键词
Cu与O共掺杂AlN/电子结构/光学性质/第一性原理Key words
Cu-O co-doped AlN/electronic structure/optical properties/first-principles引用本文复制引用
程丽,王德兴,张杨,苏丽萍,陈淑妍,王晓峰,孙鹏,易重桂..Cu,O共掺杂AlN晶体电子结构与光学性质研究[J].物理学报,2018,67(4):203-211,9.基金项目
国家自然科学基金(批准号: 61377085, 11204048)、中国博士后科学基金(批准号:2013M541348)和中央高校基本科研业务费专项资金资助的课题.Project supported by the National Natural Science Foundation of China (Grant Nos. 61377085, 11204048), the China Post-doctoral Science Foundation (Grant No. 2013M541348), and the Fundamental Research Funds for the Central Universities of Ministry of Education of China. （批准号: 61377085, 11204048）
