双掺杂碳纳米管电子场发射性能的密度泛函研究

功能材料, 2009, 40(6): 1033-1035.

双掺杂碳纳米管电子场发射性能的密度泛函研究

曹得财 ^1, , 王六定 ^2, , 陈国栋 ^3, , 安博 ^4, , 梁锦奎 ^5, , 丁富才 ^6,

1.西北工业大学应用物理系,陕西西安710029

2.西北工业大学应用物理系,陕西西安710029

3.西北工业大学应用物理系,陕西西安710029

4.西北工业大学应用物理系,陕西西安710029

5.西北工业大学应用物理系,陕西西安710029

6.西北工业大学应用物理系,陕西西安710029

基金项目: 国家自然科学基金(50771082;60776822) 西北工业大学研究生创业种子基金(200863)

关键词：碳纳米管 , 双掺杂 , 场发射

Density functional theoretical studies of electron field emission properties of double doped carbon nanotube

采用第一性原理的密度泛函理论(DFT)研究了(5,5)碳纳米管(CNT)顶端硼(B)、氮(N)、硅(Si)等元素双掺杂体系的电子场发射性能.结果表明,在外电场下,各种双掺杂CNT帽端态密度(DOS)向价带移动.电子轨道分布变化显著,电荷分布明显局城化.根据电子态密度、差分电荷密度、最高分子占据轨道(HOMO)/最低分子非占据轨道(LUMO)分布等计算结果可预期Si双掺杂后更有利于场致电子发射.

参考文献

[1]	lijima s .[J].Nature,1991,354(6348):56-58.
[2]	Deheer WA;Chatelain A;Ugarte D .A CARBON NANOTUBE FIELD-EMISSION ELECTRON SOURCE[J].Science,1995(5239):1179-1180.
[3]	W. B. Choi;D. S. Chung;J. H. Kang;H. Y. Kim;Y. W. Jin;I. T. Han;Y. H. Lee;J. E. Jung;N. S. Lee;G. S. Park;J. M. Kim .Fully sealed, high-brightness carbon-nanotube field-emission display[J].Applied physics letters,1999(20):3129-3131.
[4]	Yan Chen;David T. Shaw;Liping Guo .Field emission of different oriented carbon nanotubes[J].Applied physics letters,2000(17):2469-2471.
[5]	Ruiping Gao;Zhengwei Pan;Zhong L. Wang .Work function at the tips of multiwalled carbon nanotubes[J].Applied physics letters,2001(12):1757-1759.
[6]	Gao Han;Mu Chen;Wang Fan et al.[J].Journal of Applied Physics,2003,93(09):5602-5605.
[7]	Kim C;Kim B;Lee S M .[J].Physical Review B:Condensed Matter,2002,65(16):165418-165423.
[8]	Park N;Han S;Ihm J .[J].Physical Review B:Condensed Matter,2001,64(12):125401-125404.
[9]	Akdim B;Duma Xiaofeng;Pachter R .[J].Nano Letters,2003,3(09):1209-1241.
[10]	Maiti A;Andzelm J;Tanpipat N .[J].Physical Review Letters,2001,87(15):155502-155505.
[11]	Zhang Gang;Duan Wenhui;Gu Binglin .[J].Applied Physics Letters,2002,80(14):2589-2591.
[12]	Li Z;Wang CY .First-principles study of field emission properties of gas adsorption on the carbon nanotubes[J].Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature,2006(3):417-422.
[13]	Zhen Zhou;Xueping Gao;Jie Yan .Doping effects of B and N on hydrogen adsorption in single-walled carbon nanotubes through density functional calculations[J].Carbon: An International Journal Sponsored by the American Carbon Society,2006(5):939-947.
[14]	唐国强,晋圣松,王红敏,边成香,徐学诚.溴吸附对碳纳米管导电性能的提高[J].化学学报,2007(23):2776-2780.
[15]	Dyke W P;Dolan W W .[J].Adv Elec El Phys,1956,8:89-93.
[16]	Liuding WANG,Junqiang ZHOU,Quanxi CAO,Zhao CHEN.Investigation of Peak Separation for X-ray Diffraction Profiles of Spinodal Decomposition by a Kind of Optimized Voigt Function[J].材料科学技术学报(英文版),2003(04):371-373.
[17]	周俊哲,王崇愚.掺硅对封闭碳纳米管尖端几何及电子结构影响的第一原理研究[J].科学通报,2005(24):2706-2712.

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双掺杂碳纳米管电子场发射性能的密度泛函研究

Density functional theoretical studies of electron field emission properties of double doped carbon nanotube

参考文献