摘要
运用第一性原理赝势方法计算纯Zn O体系和不同浓度掺杂体系Zn_(8-X)Pr_XO_8(X=1,2,3)的电子结构、结合能和键布居.计算结果表明:在3种掺杂体系中,Zn_7Pr O_8体系的总能量以及结合能都是最低的,表明了在所有掺杂体系中Zn_7Pr O_8稳定性最好、易于形成.能带结构图谱表明,在3种掺杂体系中,Zn_6Pr_2O_8体系和Zn_5Pr_3O_8体系的费米能级穿过导带呈现n型半导体特征;掺杂后能级数量明显增加,说明自由电子从价带跃迁到导带所需能量减少,且禁带宽度几乎为0,表明掺杂后的晶体已经非常接近于金属化.
The first-principles method was used to calculate the electronic structure,binding energy and Bond Population of the pure ZnO and Zn8-XPrXO8(X=1,2,3)systems.The calculation results show that the total energy and the binding energy of the Zn7PrO8 system is the lowest in the doping system,revealing that the Zn7PrO8 system has the best stability,and is easy to form.The band structure diagrams show that the Zn6Pr2O8 and Zn5Pr3O8 systems exhibits n-type semiconductor characteristics because of the Fermi levels all across the conduction band,and the forbidden band width is almost zero,and the number of energy levels after doping increases significantly,indicating that there is a large amount of free electrons,and the doped systems are already very close to metallization.
作者
李丹丹
刘桂安
刘丹枫
赵璨
夏桐
雷博程
赵静
张丽丽
LI Dan-dan;LIU Gui-an;LIU Dan-feng;ZHAO Can;XIA Tong;LEI Bo-cheng;ZHAO Jing;ZHANG Li-li(Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics,College of Physics 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）》
2018年第3期26-30,共5页
Journal of Yili Normal University：Natural Science Edition
基金
自治区高校科研计划项目(XJEDU2016S081)
关键词
ZNO
第一性原理
能带结构
结构分析
ZnO
the first-principles
the band structure
structural analysis
