摘要
采用基于密度泛函理论的第一性原理计算方法,分别研究了N掺杂和N-M(Cd,Mg)共掺(9,0)型闭口氧化锌纳米管(ZnONT)的几何结构和场发射性能.结果表明:N原子能够提高体系帽端结构的稳定性;随外加电场增强,体系的态密度向低能方向移动,最高占据分子轨道(HOMO)-最低未占据分子轨道(LUMO)能隙及有效功函数变小,电荷向帽端聚集程度愈高.体系态密度/局域态密度,HOMO/LUMO,能隙及Mulliken电荷分析一致表明,N-Cd共掺可提高ZnONT的场发射性能,N-Mg共掺反而抑制其电子发射.
The first-principles density-functional theoretical calculations are performed to investigate the effects of N doped and N, M （Cd, Mg） codoped on the geometrical structures and field emission properties of capped （9, 0） zinc oxide nanotubes （ZnONT）. The results show that the N could improve the stability of the structure of capped side. With the increase of the applied electric field, the density of states （DOS） shifts towards the low energy position, the highest occupied molecular orbital （HOMO）-lowest unoccupied molecular orbital （LUMO） gap and the effective work function decrease drastically, and the electrons congregate to the capped side. The analyses of DOS/local DOS, HOMO/LUMO, and Mulliken population indicate that the field emission properties of N, Cd-Codoped ZnONT are improved, but those of N, Mg-codoped ZnONT are worsened.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2013年第12期182-187,共6页
Acta Physica Sinica
基金
陕西省自然科学基础研究计划重点项目(批准号:2011J2009)~~
作者简介
通讯作者．E-mail：wangfz10—1@163．com
