摘要
基于密度泛函理论的VASP(Vienna ab-initio simulation package)软件包计算5种金属和非金属掺杂对二维Ga_(2)O_(2)晶体结构和电子性质的影响.结果表明:掺杂B,C,Mg,Si,P元素可使晶体结构发生改变,并改变掺杂体系的电子性质;与本征Ga_(2)O_(2)晶体相比,这几种掺杂元素体系的带隙均减小,这是由于掺杂原子与近邻原子间电荷重新分布所致.
The VASP(Vienna ab-initio simulation package)software package based on density functional theory was used to calculate the effect of five metal and non-metal doping on the crystal structure and electronic properties of two-dimensional Ga_(2)O_(2).The results show that the doping of B,C,Mg,Si and P can change the crystal structure and electronic properties of Ga_(2)O_(2).Compared with the intrinsic Ga_(2)O_(2) crystal,the band gaps of these doping systems are all decrease,which is due to the charge redistribution between the doped atom and the adjacent atom.
作者
邵立
谭雪卿
李艳
耶红刚
SHAO Li;TAN Xueqing;LI Yan;YE Honggang(College of Materials,Zhengzhou University of Aeronautics,Zhengzhou 450015,China;Department of Applied Physics,Xi’an Jiaotong University,Xi’an 710049,China)
出处
《吉林大学学报（理学版）》
CAS
北大核心
2022年第2期445-449,共5页
Journal of Jilin University:Science Edition
基金
国家自然科学基金(批准号:11704344)
河南省重点研发与推广专项(科技攻关)基金(批准号:202102210052).
关键词
密度泛函理论
掺杂
能带结构
态密度
density functional theory(DFT)
doping
energy band structure
density of state(DOS)
