摘要
基于密度泛函理论第一性原理和平面波超软赝势法,采用广义梯度近似法构建了非金属元素N、S单掺,以及N-S共掺的SnO_(2)的超晶胞,分析这三类超晶胞的焓变、能带图、态密度、电荷布局以及导电率。理论结果表明,N和S单掺杂以及N-S共掺杂都可以使SnO_(2)的带隙变小,能带紧密,而N-S双掺杂的效果最好。其中,在价带中部S原子和N原子的掺入均引入了新能级,S原子的轨道和N原子的轨道与Sn轨道发生杂化,使得电子转移加剧。价带顶被S原子的3p轨道和N原子,2p轨道占据,会有更多的空穴载流子,价带顶部向上移动。N、S原子共掺杂时,轨道共同杂化,效果最明显,电性能变好。
Based on the first principle of density functional theory and the plane wave supersoft pseudopotential method,the supercells of N and S dopinga nd N-Sco-doping SnO_(2) are constructed by the generalized gradient approximation(GGA)method.The theoretical results show that both N and S doping and N-Sco-doping can make the band gap of SnO_(2) smaller and band close,while N-Sco-doping has the best effect.Among them,new energy levels are introduced into the mixing of S atom and N atom in the middle of the enthalpy change,valence band,and the orbitals of S atom and N atom are hybridized with S norbital,which makes the electron transfer intensified.The valence band top is occupied by the 3p orbitals of the S atom and the N atom and the 2p orbitals,so there are more hole carriers,and the valenceb and top is moving up.When N and S atoms are co-doping,the orbital hybridization is the most obvious,and the electrical performance becomes better.
作者
李昊天
王景芹
孙绍琦
张哲
梁雨婷
朱艳彩
LI Haotian;WANG Jingqin;SUN Shaoqi;ZHANG Zhe;LIANG Yuting;ZHU Yancai(State Key Laboratory of Reliability and Intelligence of Electrical Equipment, Hebei University of Technology,Tianjin 300130, China;Key Laboratory of Electromagnetic Field and Electrical Apparatus Reliability of Hebei Province,Hebei University of Technology, Tianjin 300130, China)
出处
《功能材料》
EI
CAS
CSCD
北大核心
2021年第2期2136-2140,2179,共6页
Journal of Functional Materials
基金
国家自然基金资助项目(51777057)。
关键词
电接触材料
第一性原理
SnO_(2)
非金属元素共掺
电性能
electricalcontact materials
first principles
SnO_(2)
non-metallic elementco-doping
electric alproperties.
