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By using first principles calculation based on density functional theory, band structures, densities of states and electron density differences for an ideal (6, 0) ZnO nanotube (ZnONT), Al doped, N doped and Al, N co-doped nanotubes are investigated. The calculated results reveal that the doped nitrogen atom results in the formation of acceptor level in the band gap of the ZnONT, which indicates that the doped nanotube has the characteristic of a p-type semiconductor. While the high locality of the acceptor level leads to a lower solubility for the doped nitrogen atoms, the acceptor level is broadened and shows delocalizing characteristics in nanotube with Al, N co-doped. This co-doping may be an efficient method of preparing p-type ZnONTs.
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Keywords:
- ZnO nanotube /
- electronic structures /
- co-doping /
- first-principles study
[1] Gimenez A J, Yáñez-Limón J M, Seminario J M 2011J. Phys. Chem. C 115 282
[2] Wongrat E, Choopun S 2011 Sens. Lett. 9 936
[3] Taguchi T, Igawa N, Yamamoto H, Thym L 2005 J. Am. Ceram. Soc. 88 459
[4] Golberg D, Bando Y, Huang Y 2010 ACS Nano 4 2979
[5] Luo L J, Lv G, Li B H 2010 Thin Solid Films 518 5146
[6] Xu C J, Kim B-S, Lee J H 2012 Mater. Lett. 72 25
[7] Jayadevan, K P, Tseng T Y 2012 J. Nanosci. Nanotechnol. 12 4409
[8] Zhang S L, Cho B H, Yu J B 2011 Sens. Lett. 9 374
[9] Chen H B, Wu X, Gong L H 2010 Nanoscale Res. Lett. 5 570
[10] Pan H, Feng Y P 2008 ACS Nano 2 2410
[11] An W, Wu X Jun, Zeng X C 2008 J. Phys. Chem C 112 5747
[12] He A L, Wang X Q, Fan Y Q 2010 J. App. Phys. 108 084308
[13] Chai G L, Lin C S, Wang J Y 2011 J. Phys. Chem. C 115 2907
[14] Li P, Deng S H, Zhang L 2010 Chin. Phys. B 19 117102
[15] Sui Y R, Yao B, Yang J H 2010 Appl. Surf. Sci. 256 2726
[16] Cui Y, Bruneval F 2010 Appl. Phys. Lett. 97 042108
[17] Hu X Y, Tian H W, Song L J 2012 Acta. Phys. Sin. 61 047102 (in Chinese) [胡小颖, 田宏伟, 宋立军 2012 61 047102]
[18] Chen K, Fan G H, Zhang Y 2008 Acta. Phys. Sin. 57 3138(in Chinese) [陈琨, 范广涵, 章勇 2008 57 3138]
[19] Yao S L, Hong J D, Lee C T 2011 J. App. Phys. 109 103504
[20] Vanderbilt D 1990 Phys. Rev. B 41 7892
[21] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[22] Monkhorst H J Pack J D 1976 Phys. Rev. B 13 5188
[23] Chen S J, Liu Y C, Shao C L 2006 Appl. Phys. Lett. 88 133127
[24] Liu J J 2011 Acta. Phys. Sin. 60 037102 (in Chinese) [刘建军 2011 60 037102]
[25] Ye Z Z, L J G, Zhang Y Z, He H P 2009 ZnO: Doping and Application (Zhejiang: Zhejiang University Press) (in Chinese) [叶志镇, 吕建国, 张银珠, 何海平 2009 氧化锌半导体材料掺杂技术与应用 (浙江: 浙江大学出版社)
[26] Duan M Y, Xu M, Zhou H P 2007 Acta. Phys. Sin. 56 5359(in Chinese) [段满益, 徐明, 周海平 2007 56 5359]
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[1] Gimenez A J, Yáñez-Limón J M, Seminario J M 2011J. Phys. Chem. C 115 282
[2] Wongrat E, Choopun S 2011 Sens. Lett. 9 936
[3] Taguchi T, Igawa N, Yamamoto H, Thym L 2005 J. Am. Ceram. Soc. 88 459
[4] Golberg D, Bando Y, Huang Y 2010 ACS Nano 4 2979
[5] Luo L J, Lv G, Li B H 2010 Thin Solid Films 518 5146
[6] Xu C J, Kim B-S, Lee J H 2012 Mater. Lett. 72 25
[7] Jayadevan, K P, Tseng T Y 2012 J. Nanosci. Nanotechnol. 12 4409
[8] Zhang S L, Cho B H, Yu J B 2011 Sens. Lett. 9 374
[9] Chen H B, Wu X, Gong L H 2010 Nanoscale Res. Lett. 5 570
[10] Pan H, Feng Y P 2008 ACS Nano 2 2410
[11] An W, Wu X Jun, Zeng X C 2008 J. Phys. Chem C 112 5747
[12] He A L, Wang X Q, Fan Y Q 2010 J. App. Phys. 108 084308
[13] Chai G L, Lin C S, Wang J Y 2011 J. Phys. Chem. C 115 2907
[14] Li P, Deng S H, Zhang L 2010 Chin. Phys. B 19 117102
[15] Sui Y R, Yao B, Yang J H 2010 Appl. Surf. Sci. 256 2726
[16] Cui Y, Bruneval F 2010 Appl. Phys. Lett. 97 042108
[17] Hu X Y, Tian H W, Song L J 2012 Acta. Phys. Sin. 61 047102 (in Chinese) [胡小颖, 田宏伟, 宋立军 2012 61 047102]
[18] Chen K, Fan G H, Zhang Y 2008 Acta. Phys. Sin. 57 3138(in Chinese) [陈琨, 范广涵, 章勇 2008 57 3138]
[19] Yao S L, Hong J D, Lee C T 2011 J. App. Phys. 109 103504
[20] Vanderbilt D 1990 Phys. Rev. B 41 7892
[21] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[22] Monkhorst H J Pack J D 1976 Phys. Rev. B 13 5188
[23] Chen S J, Liu Y C, Shao C L 2006 Appl. Phys. Lett. 88 133127
[24] Liu J J 2011 Acta. Phys. Sin. 60 037102 (in Chinese) [刘建军 2011 60 037102]
[25] Ye Z Z, L J G, Zhang Y Z, He H P 2009 ZnO: Doping and Application (Zhejiang: Zhejiang University Press) (in Chinese) [叶志镇, 吕建国, 张银珠, 何海平 2009 氧化锌半导体材料掺杂技术与应用 (浙江: 浙江大学出版社)
[26] Duan M Y, Xu M, Zhou H P 2007 Acta. Phys. Sin. 56 5359(in Chinese) [段满益, 徐明, 周海平 2007 56 5359]
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