摘要
利用基于密度泛函理论的第一性原理,计算讨论了本征态ZnO体系,La、N单掺ZnO体系及La-N共掺ZnO体系4个体系的电子结构和晶体结构.计算结果表明:掺杂后能级数量明显增多,单掺N体系和La-N共掺体系中出现了杂质能级,使原来较宽的禁带被分割成较小禁带,因而电子跃迁所需要的能量变小,体系的电学性能得以改善.
In this paper, GGA+U method based on the first principle of density functional theory is used to calculate the electronic structure and crystal structure of the eigenstate pure ZnO system, La, N single-doped ZnO, N-doped ZnO system and La-N co-doped ZnO system. The calculation results show that the number of energy levels after doping is significantly increased. Since the impurity levels appear in the single-doped N system and the La-N co-doped system, the original wider band gap is divided into two smaller ones, so that the energy required for by the electronic transition becomes smaller. The conductivity of the system is enhanced. It shows that doping can effectively improve the electrical conductivity and stability of semiconductor materials and the electrical properties of the doping systems are improved.
作者
赵旭才
王少霞
毛著鹏
刘桂安
雷博程
张丽丽
Zhao Xucai;Wang Shaoxia;Mao Zhupeng;Liu Gui’an;Lei Bocheng;Zhang Lili(Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics,College of Physical Science and Technology,Yili Normal University,Yining,Xinjiang,835000,China;School of Physics,National Lab of Solid State Microstructures,Nanjing University,Nanjing,Jiangsu 210093,China)
出处
《伊犁师范学院学报（自然科学版）》
2019年第3期21-26,共6页
Journal of Yili Normal University：Natural Science Edition
基金
伊犁师范大学校级项目(2016YSZD03)
关键词
ZNO
第一性原理
能带结构
态密度
ZnO
first principle
energy band structure
density of states
