物理学报Issue(12)：1-6,6.DOI:10.7498/aps.62.123101
N-M（Cd，Mg）共掺闭口氧化锌纳米管场发射第一性原理研究*
First-principles study of field emission properties for ZnO nanotuber capped and codoped with N-M(Cd, Mg)∗
摘要
Abstract
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.关键词
第一性原理/ZnO纳米管/场发射/共掺杂Key words
first-principles/ZnO nanotuber/field emission/codoped引用本文复制引用
王欣,王发展,雷哲锋,王博,马姗,王哲,吴振..N-M（Cd，Mg）共掺闭口氧化锌纳米管场发射第一性原理研究*[J].物理学报,2013,(12):1-6,6.基金项目
陕西省自然科学基础研究计划重点项目(批准号:2011J2009)资助的课题 （批准号:2011J2009）
