N-M(Cd, Mg)共掺闭口氧化锌纳米管场发射第一性原理研究

王欣; 王发展; 雷哲锋; 王博; 马姗; 王哲; 吴振

doi:10.7498/aps.62.123101

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.

关键词:

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.

Keywords:

作者及机构信息

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;

3.
西安交通大学材料科学与工程学院, 西安 710049

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.

Authors and contacts

1.
College of Material and Mineral Resources, Xi’an University of Architecture and Technology, Xi’an 710055, China;

2.
School of Mechanical and Electrical Engineering, Xi'an University of Architecture and Technology, Xi'an 710055, China;

3.
School of Material Science and Engineering, Xi'an Jiaotong University, Xi'an 710049, China

Funds: Project supported by the Key Program of the Natural Science Foundation for Basic Research of Shaanxi Province, China (Grant No. 2011J2009).

参考文献

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施引文献

[1]	Wang R Z, Wang B, Wang H, Zhou H, Huang A P, Zhu M K, Yan H, Yan X H 2002 Appl. Phys. Lett. 81 2782
[2]	Rihon N 1978 Surf. Sci. 70 92
[3]	Cheung J T, Williams G M, Warren L F, Zhuang Z M 2003 U. S. Patent 6 541 908 [2003-04-01]
[4]	Xu C X, Suna X W 2003 Appl. Phys. Lett. 83 3806
[5]	Lee C J, Lee T J, Lyu S C, Zhang Y, Ruh H, Lee H J 2002 Appl. Phys. Lett. 81 3648
[6]	Zhu Y W, Zhang H Z, Sun X C, Feng S Q, Xu J, Zhao Q, Xiang B, Wang R M, Yu D P 2003 Appl. Phys. Lett. 83 144
[7]	Dong L F, Jiao J, Tuggle D W, Petty J M, Elliff S A, Coulter M 2003 Appl. Phys. Lett. 82 1096
[8]	Xu C X, Sun X W, Chen B J, Shum P, Li S, Hu X 2004 J. Appl. Phys. 95 661
[9]	Ni S L, Chang Y Q, Long Y, Ye R C 2006 Acta Phys. Sin. 55 5409 (in Chinese) [倪赛力, 常永勤, 龙毅, 叶荣昌 2006物理学报 55 5409]
[10]	Ham H, Shen G, Cho J H, Lee T J, Seo S H, Lee C J 2005 Chem. Phys. Lett. 404 69
[11]	Shen X P, Yuan A H, Hu Y M, Jiang Y, Xu Z, Hu Z 2005 Nanotechnology 16 2039
[12]	Wei A, Sun X W, Xu C X, Dong Z L, Yu M B, Huang W 2006 Appl. Phys. Lett. 88 213102.
[13]	Wang C C, Yu K, Li L J, Li Q, Zhu Z Q 2008 Appl. Phys. A 90 739
[14]	Wang F Z, Liu B, Zhang Z J, Yuan S C 2009 Physica E 41 879
[15]	Lei Z F, Wang F Z, Zhang L G, Wang X, Chen X, Wang B, Shang Z X 2012 J. Synth. Cryst. 41 221 (in Chinese) [雷哲锋, 王发展, 张立岗, 王欣, 陈霞, 王博, 尚志新 2012人工晶体学报 41 221]
[16]	Delley B 1990 J. Chem. Phys. 92 508
[17]	Cheng G D, Wang L D, Zhang J Q, Cao D C, An B, Ding F C, Liang J K 2008 Acta Phys. Sin. 57 7164 (in Chinese) [陈国栋, 王六定, 张教强, 曹得财, 安博, 丁富才, 梁锦奎2008 物理学报 57 7164]
[18]	Kim C, Kim B, Lee S M, Jo C, Lee Y H 2002 Phys. Rev. B 65 18
[19]	Yuan D, Huang D H, Luo H F, Wang F H 2010 Acta Phys. Sin. 59 6457 (in Chinese) [袁娣, 黄多辉, 罗华峰, 王藩侯 2010物理学报 59 6457]
[20]	Zhang L 2006 M. S. Dissertation ( Changchun: Jilin University) (in Chinese) [张莉 2006 硕士学位论文 (长春: 吉林大学)]
[21]	Yang M, Wang L D, Chen G D, An B, WangY J, Liu G Q 2009 Acta Phys. Sin. 58 7151 (in Chinese) [杨敏, 王六定, 陈国栋, 安博, 王益军, 刘光清 2009 物理学报 58 7151]

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