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We perform first-principles calculations in the framework of density-functional theory to determine the effects of P doping on the electronic structure and optical properties of single-walled armchair silicon nanotubes. The calculated results indicate that the band-gap of single-walled armchair silicon nanotubes changes from indirect to direct one, with the P element doped. The top of valence band is determined mainly by the Si-3p electrons, and the bottom of conduction band is occupied by the Si-3p electrons and Si-3s electrons. Moreover, the band gap of single-walled armchair silicon nanotubes decreases and the optical absorption is red-shifted, with the P element doped. The results provide useful theoretical guidance for the applications of silicon nanotubes in optical detectors.
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Keywords:
- first-principles /
- silicon nanotubes /
- electronic structure /
- optical properties
[1] Cui Y, Wei Q, Park H, Lieber C M 2001 Science 293 1289
[2] Bai Z G, Yu D P, Wang J J, Zhou Y H, Qian W, Fu J S, Feng S Q, Xu J, You L P 2000 Mater. Sci. Eng. B 72 117
[3] Hu S F, Wong W Z, Liu S S, Wu Y C, Sung C L, Huang T Y 2003 Solid State Commun. 125 351
[4] Wang Y L, Xu W, Zhou Y, Chu L Z, Fu G S 2007 Laser Part. Beams 25 9
[5] Liang W H, Ding X C, Chu L Z, Deng Z C, Guo J X, Wu Z H, Wang Y L 2010 Acta Phys. Sin. 59 8071 (in Chinese) [梁伟华, 丁学成, 褚立志, 邓泽超, 郭建新, 吴转花, 王英龙 2010 物理学报 59 8071]
[6] Tang Y H, Pei L Z, Chen Y W, Guo C 2005 Phys. Rev. Lett. 95 116102
[7] Ma D D D, Lee C S, Au F C K, Tong S Y, Lee S T 2003 Science 299 1874
[8] Sony Y, Andrew L S, Sony J 2007 Nano Lett. 7 965
[9] He T, Zhao M W, Li W F, Lin X H, Zhang X J, Liu X D, Xia Y Y, Mei L M 2008 Nanotechnology 19 205707
[10] Segall M D, Lindan P, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter 14 2717
[11] Yu Z Q 2012 Acta Phys. Sin. 61 217102 (in Chinese) [余志强 2012 物理学报 61 217102]
[12] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K, Payne M C 2005 Z. Kristallogr 220 567
[13] Perdew J, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[14] Broyden C G 1970 J. Inst. Math. Appl. 6 222
[15] Huang K, Han R Y 1988 Solid-State Physics (Beijing: Higher Education Press) p438 (in Chinese) [黄昆 1988 固体物理学 (北京: 高等教育出版社) 第438页]
[16] Shen X C 1992 The Spectrum and Optical Property of Semiconductor (Beijing: Science Press) p76 (in Chinese) [沈学础 1992 半导体光谱和光学性质 (北京: 科学出版社) 第76 页]
[17] Liu W J, Pang L H, Lin X, Gao R X, Song X W 2013 Chin. Phys. B 22 034204
[18] Shen X W, Yuan J H, Sang X Z, Yu C X, Rao L, Xin X J, Xia M, Han Y, Xia C M, Hou L T 2012 Chin. Phys. B 21 074209
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[1] Cui Y, Wei Q, Park H, Lieber C M 2001 Science 293 1289
[2] Bai Z G, Yu D P, Wang J J, Zhou Y H, Qian W, Fu J S, Feng S Q, Xu J, You L P 2000 Mater. Sci. Eng. B 72 117
[3] Hu S F, Wong W Z, Liu S S, Wu Y C, Sung C L, Huang T Y 2003 Solid State Commun. 125 351
[4] Wang Y L, Xu W, Zhou Y, Chu L Z, Fu G S 2007 Laser Part. Beams 25 9
[5] Liang W H, Ding X C, Chu L Z, Deng Z C, Guo J X, Wu Z H, Wang Y L 2010 Acta Phys. Sin. 59 8071 (in Chinese) [梁伟华, 丁学成, 褚立志, 邓泽超, 郭建新, 吴转花, 王英龙 2010 物理学报 59 8071]
[6] Tang Y H, Pei L Z, Chen Y W, Guo C 2005 Phys. Rev. Lett. 95 116102
[7] Ma D D D, Lee C S, Au F C K, Tong S Y, Lee S T 2003 Science 299 1874
[8] Sony Y, Andrew L S, Sony J 2007 Nano Lett. 7 965
[9] He T, Zhao M W, Li W F, Lin X H, Zhang X J, Liu X D, Xia Y Y, Mei L M 2008 Nanotechnology 19 205707
[10] Segall M D, Lindan P, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter 14 2717
[11] Yu Z Q 2012 Acta Phys. Sin. 61 217102 (in Chinese) [余志强 2012 物理学报 61 217102]
[12] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K, Payne M C 2005 Z. Kristallogr 220 567
[13] Perdew J, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[14] Broyden C G 1970 J. Inst. Math. Appl. 6 222
[15] Huang K, Han R Y 1988 Solid-State Physics (Beijing: Higher Education Press) p438 (in Chinese) [黄昆 1988 固体物理学 (北京: 高等教育出版社) 第438页]
[16] Shen X C 1992 The Spectrum and Optical Property of Semiconductor (Beijing: Science Press) p76 (in Chinese) [沈学础 1992 半导体光谱和光学性质 (北京: 科学出版社) 第76 页]
[17] Liu W J, Pang L H, Lin X, Gao R X, Song X W 2013 Chin. Phys. B 22 034204
[18] Shen X W, Yuan J H, Sang X Z, Yu C X, Rao L, Xin X J, Xia M, Han Y, Xia C M, Hou L T 2012 Chin. Phys. B 21 074209
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