N-M(In,Ga,Al)共掺(6,6)型闭口氧化锌纳米管场发射第一性原理研究  

First-principles Study on Field Emission Properties for (6,6) ZnO Nanotube Co-doped with N-M(In,Ga,Al)

作　　者：王欣[1] 王发展[1,2] 王哲[1] 何银花[1] 马姗[2] 吴振[2] 

机构地区：[1]西安建筑科技大学材料与矿资学院,西安710055 [2]西安建筑科技大学机电工程学院,西安710055

出　　处：《人工晶体学报》2014年第6期1509-1514,共6页Journal of Synthetic Crystals

基　　金：陕西省自然科学基础研究计划重点项目(2011J2009)

摘　　要：运用以密度泛函理论为基础的第一性原理计算方法,研究了N-M(In,Ga,Al)共掺(6,6)型闭口氧化锌(ZnO)单壁纳米管的结构稳定性和场致发射特性。结果表明:共掺可增强体系帽端的稳定性;外加电场越大,各体系的态密度(DOS)分布越低,能隙和有效功函数越小,电荷向帽端聚集。DOS,最高占据分子轨道(HOMO)/最低未占据分子轨道(LUMO),Mulliken电荷和有效功函数分析结果一致表明,N-In共掺体系的场发射性能最优。The structural stability and field emission properties of N-M（In,Ga,Al） co-doped capped（6,6） zinc oxide（ZnO） nanotubes have been investigated by ab initio calculations of the pseudopotential density functional method.It is found that：Co-doped could enhanced the stability of the capped side of systems;With the increase of applied electric field,the density of states（DOS） distributed to the low energy position,energy gap and effective work function significantly reduced,and the electrons congregate to the capped side.The results of DOS,highest occupied molecular orbital（HOMO）/lowest unoccupied molecular orbital（LUMO）,Mulliken population and effective work function demonstrate that the N-In co-doped systems is more promising to the electron field emission than others.

关 键 词：第一性原理 ZnO纳米管 场致发射 共掺杂 

分 类 号：O562[理学—原子与分子物理]