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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.
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Keywords:
- first-principles /
- ZnO nanotuber /
- field emission /
- codoped
[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 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 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 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 58 7151]
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[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 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 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 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 58 7151]
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