物理学报2012，Vol.61Issue(1)：402-408,7.
Ga/N高共掺浓度对ZnO导电性能和红移影响的第一性原理研究
First principles study of effects of the concentration of Ga/N highly doped p-type ZnO on electric conductivity performance and red shift
摘要
Abstract
Based on first principles within the density-functional theory,using the plane-wave ultrasoft pseudopotential method,the models of unit cell pure ZnO and two highly Ga/N co-doped supercells of Zn_（0.9375）Ga_（0.0625）O_（0.9375）N_（0.0625） and Zn_（0.875）Ga_（0.125）O_（0.75）N_（0.25） with different doping concentrations are constructed,and the geometry optimizations for the three models are carried out.The total density of states and the band structures are also calculated.The calculation results show that at a higher doping concentration,when the co-doping concentration is more than a special value,the conductivity decreases with the increase of Ga/N co-doping concentration in ZnO,furthermore the red shift effect is more prominent which is consistent with the change trend of the experimental results.关键词
Ga/N高共掺ZnO/电导率/红移/第一性原理Key words
Ga/N heavily doped in ZnO/conductivity/red shift/first principle分类
数理科学引用本文复制引用
侯清玉,马文,迎春..Ga/N高共掺浓度对ZnO导电性能和红移影响的第一性原理研究[J].物理学报,2012,61(1):402-408,7.基金项目
国家自然科学基金 （）
内蒙古自治区自然科学基金 （）
内蒙古自治区高等学校科学技术研究项目 （）
内蒙古工业大学科学研究计划（批准号：ZD200916）资助的课题~~ （）
