In/Mg掺杂ZnO纳米锥电子结构及场发射性能  

Electronic Structures and Field Emission Properties of ZnO Nanocones Doped with In/Mg

作　　者：何银花[1] 王发展[1,2] 

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》2015年第7期1897-1904,共8页Journal of Synthetic Crystals

基　　金：国家科技支撑计划(2011BAE31B02);陕西省自然科学基础研究计划重点项目(2011J2009)

摘　　要：以第一性原理计算方法为基础,研究了不同构型的Zn O-NC(氧化锌纳米锥),得到了五种稳定的几何结构,电子结构分析表明Zn-Zn(4P)的场发射性能最优。在此基础上,进一步研究了In/Mg掺杂Zn-Zn(4P)体系的场发射性能,结果表明:掺杂使结构稳定性增强,相比掺Mg和未掺体系,掺In提高了LDOS(局域态密度)峰值且峰位更靠近EF(费米能级),尖端电子密度增大;根据Mulliken电荷、HOMO(最高占据分子轨道)-LUMO(最低未占据分子轨道)能隙及有效功函数的计算,可知In-In(4P)具有更优异的场发射性能。The different geometrical structures of ZnO-NC （ zinc oxide nanocones） were studied based on the first-principles and five kinds of structural stability of ZnO-NC system were obtained. Electronic structure analysis show that the Zn-Zn（4P） with optimal field emission properties. On this basis, In/Mg doped on Zn-Zn（4P） system has further studied in field emission properties. Results show that doping enhanced structural stability, and compared with Mg-doped and non-doped system, doped with Indium atoms system can improve LDOS （local density of states） with the peak position closer to Er （ Fermi level） , and higher electron density at the tip. The analyses of Mulliken charge molecular orbital ） -LUMO （ lowest indicate that In-In（4P） has more unoccupied molecular orbital） gap and excellent field emission properties. , HOMO （ highest occupied the effective work function

关 键 词：第一性原理 氧化锌纳米锥 电子输运 场发射 

分 类 号：O469[理学—凝聚态物理]