Electronic structure and optical property of Boron adsorption on wurtzite ZnO(0001) surface

Zhang Yu-Fei; Guo Zhi-You; Cao Dong-Xing

doi:10.7498/aps.60.066802

Abstract

The geometrical structure of clean ZnO(0001) surface and B/ZnO(0001) adsorption system are optimized by using the ultra-soft pseudopotential method of total-energy plane wave based on the density functional theory. Adsorption energy, band structure, density of states and optical properties are calculated and discussed in detail. The results reveal that the T4 site is the most stable adsorption site of ZnO(0001) surface. After a B atom is adsorbed on T4 site, the surface band gap narrows down and the surface state changes a lot, the n-type conduction characteristic is weakened. As for the optical properties, we can find that the absorbing ability of ZnO(0001) surface to ultraviolet light is obviously enhanced after the B atom has been adsorbed on the T4 site of ZnO(0001) surface.

Keywords:

Authors and contacts

1.
Institute of Optoelectronic Material and Technology, South China Normal University, Guangzhou 510631, China

References

[1]	Fan X F, Zhu Z X, Soon O Y, Lu Y M, Shen Z X, Kuo J L 2007 Appl. Phys. Lett. 91 121121
[2]	Vaithianathan V, Lee B T, Kim S S 2005 J. Appl. Phys. 98 043519
[3]	Xiu F X, Yang Z, Mandalapu L J, Zhao D T, Liu J L 2005 Appl. Phys. Lett.87 252102
[4]	Lu J G, Ye Z Z, Zhuge F, Zeng Y J, Zhao B H, Zhu L P 2004 Appl. Phys. Lett. 85 3134
[5]	Wang Z J, Song L J, Li S C, Lu Y M, Tian Y X, Liu J Y, Wang L Y 2006 Chin. Phys. 15 2710
[6]	Xiong W, Zhao H 2007 Acta Phys. Sin. 56 1061 (in Chinese) [熊稳、赵铧 2007物理学报 56 1061]
[7]	Chang Y L, Zhang Q F, Sun H, Wu J L 2007 Acta Phys. Sin. 56 2399 (in Chinese)[常艳玲、张琦锋、孙晖、吴锦雷 2007 物理学报 56 2399]
[8]	Yang J J, Fang Q Q, Wang B M, Wang C P, Zhou J, Li Y, Liu Y M, Lü Q R 2007 Acta Phys. Sin. 56 1116 (in Chinese) [杨景景、方庆清、王保明、王翠平、周军、李雁、刘艳美、吕庆荣 2007 物理学报 56 1116]
[9]	Cao Q, Li X Y 2004 Acta Phys. Sin. 53 1572 (in Chinese)[曹琦、李相银 2004 物理学报 53 1572]
[10]	Zhang X T, Xiao Z Y, Zhang W L, Gao H, Wang Y X, Liu Y C, Zhang J Y, Xu W 2003 Acta Phys. Sin. 52 740 (in Chinese) [张喜田、肖芝燕、张伟力、高红、王玉玺、刘益春、张吉英、许武 2003 物理学报 52 740]
[11]	Stolt L, Hedstrom J, Kessler J, Ruckh M, Velthaus K O, Schock H W 1993 Appl. Phys. Lett. 62 597
[12]	Wacogne B, Roe M P, Pattinson T J, Pannell C N 1995 Appl.Phys. Lett. 67 1674
[13]	Bagnall D M, Chen Y F, Zhu Z, Yao T, Koyama S, Shen M Y, Goto T 1997 Appl. Phys. Lett. 70 2230
[14]	Ryu Y R, Kim W J, White H W 2000 J. Cryst. Growth 19 419
[15]	Zhou X, Wang S Q, Lian G J, Xiong G C 2006 Chin. Phys. 15 999
[16]	Yan Y H, Hou X, Gao H 2006 Acta Phys. Sin. 55 446 (in Chinense) [袁艳红、侯洵、高恒 2006 物理学报 55 446]
[17]	Wang F F, Cao L, Liu R B, Pan A L, Zou B S 2007 Chin. Phys. 16 1790
[18]	Liu X C, Shi E W, Chen Z Z, Zhang H W, Zhang T, Song L X 2007 Chin. Phys. 16 1770
[19]	Grossner U, Gabrielsen S, Borseth T M, Grillenberger J, Kuznetsov A Y, Svensson B G 2004 Appl. Phys. Lett. 85 2259
[20]	Endo H, Sugibuchi M, Takahashi K, Goto S, Sugimura S, Hane K, Kashiwaba Y 2007 Appl. Phys. Lett. 90 121906
[21]	Allen M W, Durbin S M 2008 Appl. Phys. Lett. 92 122110
[22]	Segall M D, Lindan P J D, Probert M J 2002 J. Phys.: Condens. Matter. 14 2717
[23]	Keiji W, Masatoshi S, Hideaki T 2001 Electrochemistry 69 407
[24]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[25]	Karzel H, Potzel W, Köfferlein M, Schiessl W, M.Steiner, Hiller U, Kalvius G M 1996 Phys. Rev. B 53 11425
[26]	Michaelides A, Ranea V A, Andres P L, King D A 2004 Phys. Rev. B 69 075409
[27]	Taylor C D, Wasileski S A, Filhol J S, Neurock M 2006 Phys. Rev. B 73 165402
[28]	Nishidate K, Yoshizawa M, Hasegawa M 2008 Phys. Rev. B 77 035330
[29]	Li Q, Fan G H, Xiong W P, Zhang Y 2010 Acta Phys.Sin. 59 4170 (in Chinense) [李琦、范广涵、熊伟平、章勇 2010 物理学报 59 4170] 〖30] Shen X C 1992 Spectrum and Optical Property of Semiconductor (Beijing: Science Press) (in Chinese) [沈学础 1992 半导体光谱和光学性质(第二版)(北京:科学出版社)]

Cited By

[1]	Fan X F, Zhu Z X, Soon O Y, Lu Y M, Shen Z X, Kuo J L 2007 Appl. Phys. Lett. 91 121121
[2]	Vaithianathan V, Lee B T, Kim S S 2005 J. Appl. Phys. 98 043519
[3]	Xiu F X, Yang Z, Mandalapu L J, Zhao D T, Liu J L 2005 Appl. Phys. Lett.87 252102
[4]	Lu J G, Ye Z Z, Zhuge F, Zeng Y J, Zhao B H, Zhu L P 2004 Appl. Phys. Lett. 85 3134
[5]	Wang Z J, Song L J, Li S C, Lu Y M, Tian Y X, Liu J Y, Wang L Y 2006 Chin. Phys. 15 2710
[6]	Xiong W, Zhao H 2007 Acta Phys. Sin. 56 1061 (in Chinese) [熊稳、赵铧 2007物理学报 56 1061]
[7]	Chang Y L, Zhang Q F, Sun H, Wu J L 2007 Acta Phys. Sin. 56 2399 (in Chinese)[常艳玲、张琦锋、孙晖、吴锦雷 2007 物理学报 56 2399]
[8]	Yang J J, Fang Q Q, Wang B M, Wang C P, Zhou J, Li Y, Liu Y M, Lü Q R 2007 Acta Phys. Sin. 56 1116 (in Chinese) [杨景景、方庆清、王保明、王翠平、周军、李雁、刘艳美、吕庆荣 2007 物理学报 56 1116]
[9]	Cao Q, Li X Y 2004 Acta Phys. Sin. 53 1572 (in Chinese)[曹琦、李相银 2004 物理学报 53 1572]
[10]	Zhang X T, Xiao Z Y, Zhang W L, Gao H, Wang Y X, Liu Y C, Zhang J Y, Xu W 2003 Acta Phys. Sin. 52 740 (in Chinese) [张喜田、肖芝燕、张伟力、高红、王玉玺、刘益春、张吉英、许武 2003 物理学报 52 740]
[11]	Stolt L, Hedstrom J, Kessler J, Ruckh M, Velthaus K O, Schock H W 1993 Appl. Phys. Lett. 62 597
[12]	Wacogne B, Roe M P, Pattinson T J, Pannell C N 1995 Appl.Phys. Lett. 67 1674
[13]	Bagnall D M, Chen Y F, Zhu Z, Yao T, Koyama S, Shen M Y, Goto T 1997 Appl. Phys. Lett. 70 2230
[14]	Ryu Y R, Kim W J, White H W 2000 J. Cryst. Growth 19 419
[15]	Zhou X, Wang S Q, Lian G J, Xiong G C 2006 Chin. Phys. 15 999
[16]	Yan Y H, Hou X, Gao H 2006 Acta Phys. Sin. 55 446 (in Chinense) [袁艳红、侯洵、高恒 2006 物理学报 55 446]
[17]	Wang F F, Cao L, Liu R B, Pan A L, Zou B S 2007 Chin. Phys. 16 1790
[18]	Liu X C, Shi E W, Chen Z Z, Zhang H W, Zhang T, Song L X 2007 Chin. Phys. 16 1770
[19]	Grossner U, Gabrielsen S, Borseth T M, Grillenberger J, Kuznetsov A Y, Svensson B G 2004 Appl. Phys. Lett. 85 2259
[20]	Endo H, Sugibuchi M, Takahashi K, Goto S, Sugimura S, Hane K, Kashiwaba Y 2007 Appl. Phys. Lett. 90 121906
[21]	Allen M W, Durbin S M 2008 Appl. Phys. Lett. 92 122110
[22]	Segall M D, Lindan P J D, Probert M J 2002 J. Phys.: Condens. Matter. 14 2717
[23]	Keiji W, Masatoshi S, Hideaki T 2001 Electrochemistry 69 407
[24]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[25]	Karzel H, Potzel W, Köfferlein M, Schiessl W, M.Steiner, Hiller U, Kalvius G M 1996 Phys. Rev. B 53 11425
[26]	Michaelides A, Ranea V A, Andres P L, King D A 2004 Phys. Rev. B 69 075409
[27]	Taylor C D, Wasileski S A, Filhol J S, Neurock M 2006 Phys. Rev. B 73 165402
[28]	Nishidate K, Yoshizawa M, Hasegawa M 2008 Phys. Rev. B 77 035330
[29]	Li Q, Fan G H, Xiong W P, Zhang Y 2010 Acta Phys.Sin. 59 4170 (in Chinense) [李琦、范广涵、熊伟平、章勇 2010 物理学报 59 4170] 〖30] Shen X C 1992 Spectrum and Optical Property of Semiconductor (Beijing: Science Press) (in Chinese) [沈学础 1992 半导体光谱和光学性质(第二版)(北京:科学出版社)]

[1]	Pan Feng-Chun, Lin Xue-Ling, Cao Zhi-Jie, Li Xiao-Fu. Electronic structures and optical properties of Fe, Co, and Ni doped GaSb. Acta Physica Sinica, 2019, 68(18): 184202. doi: 10.7498/aps.68.20190290
[2]	Zhang Li-Li, Xia Tong, Liu Gui-An, Lei Bo-Cheng, Zhao Xu-Cai, Wang Shao-Xia, Huang Yi-Neng. Electronic and optical properties of n-pr co-doped anatase TiO₂ from first-principles. Acta Physica Sinica, 2019, 68(1): 017401. doi: 10.7498/aps.68.20181531
[3]	Hu Yong-Jin, Wu Yun-Pei, Liu Guo-Ying, Luo Shi-Jun, He Kai-Hua. Structural phase transition, electronic structures and optical properties of ZnTe. Acta Physica Sinica, 2015, 64(22): 227802. doi: 10.7498/aps.64.227802
[4]	Wu Qiong, Liu Jun, Dong Qian-Min, Liu Yang, Liang Pei, Shu Hai-Bo. Quantum confinement effect on electronic and optical properties of SnS. Acta Physica Sinica, 2014, 63(6): 067101. doi: 10.7498/aps.63.067101
[5]	He Jing-Fang, Zheng Shu-Kai, Zhou Peng-Li, Shi Ru-Qian, Yan Xiao-Bing. First-principles calculations on the electronic and optical properties of ZnO codoped with Cu-Co. Acta Physica Sinica, 2014, 63(4): 046301. doi: 10.7498/aps.63.046301
[6]	Li Jian-Hua, Cui Yuan-Shun, Zeng Xiang-Hua, Chen Gui-Bin. Investigations of structural phase transition, electronic structures and optical properties in ZnS. Acta Physica Sinica, 2013, 62(7): 077102. doi: 10.7498/aps.62.077102
[7]	Pan Lei, Lu Tie-Cheng, Su Rui, Wang Yue-Zhong, Qi Jian-Qi, Fu Jia, Zhang Yi, He Duan-Wei. Study of electronic structure and optical propertise of -AlON crystal. Acta Physica Sinica, 2012, 61(2): 027101. doi: 10.7498/aps.61.027101
[8]	Du Yu-Jie, Chang Ben-Kang, Zhang Jun-Ju, Li Biao, Wang Xiao-Hui. First-principles study of the electronic structure and optical properties of GaN(0001) surface. Acta Physica Sinica, 2012, 61(6): 067101. doi: 10.7498/aps.61.067101
[9]	Jiao Zhao-Yong, Yang Ji-Fei, Zhang Xian-Zhou, Ma Shu-Hong, Guo Yong-Liang. Theoretical investigation of elastic, electronic, and optical properties of zinc-blende structure GaN under high pressure. Acta Physica Sinica, 2011, 60(11): 117103. doi: 10.7498/aps.60.117103
[10]	Cui Dong-Meng, Xie Quan, Chen Qian, Zhao Feng-Juan, Li Xu-Zhen. First-principles study on the band structure and optical properties of strained Ru2Si3 semiconductor. Acta Physica Sinica, 2010, 59(3): 2027-2032. doi: 10.7498/aps.59.2027
[11]	Liang Wei-Hua, Ding Xue-Cheng, Chu Li-Zhi, Deng Ze-Chao, Guo Jian-Xin, Wu Zhuan-Hua, Wang Ying-Long. First-principles study of electronic and optical properties of Ni-doped silicon nanowires. Acta Physica Sinica, 2010, 59(11): 8071-8077. doi: 10.7498/aps.59.8071
[12]	Li Xu-Zhen, Xie Quan, Chen Qian, Zhao Feng-Juan, Cui Dong-Meng. The study on the electronic structure and optical properties of OsSi2. Acta Physica Sinica, 2010, 59(3): 2016-2021. doi: 10.7498/aps.59.2016
[13]	Guo Jian-Yun, Zheng Guang, He Kai-Hua, Chen Jing-Zhong. First-principles study on electronic structure and optical properties of Al and Mg doped GaN. Acta Physica Sinica, 2008, 57(6): 3740-3746. doi: 10.7498/aps.57.3740
[14]	Xing Hai-Ying, Fan Guang-Han, Zhao De-Gang, He Miao, Zhang Yong, Zhou Tian-Ming. Electronic structure and optical properties of GaN with Mn-doping. Acta Physica Sinica, 2008, 57(10): 6513-6519. doi: 10.7498/aps.57.6513
[15]	Bi Yan-Jun, Guo Zhi-You, Sun Hui-Qing, Lin Zhu, Dong Yu-Cheng. The electronic structure and optical properties of Co and Mn codoped ZnO from first-principle study. Acta Physica Sinica, 2008, 57(12): 7800-7805. doi: 10.7498/aps.57.7800
[16]	Duan Man-Yi, Xu Ming, Zhou Hai-Ping, Chen Qing-Yun, Hu Zhi-Gang, Dong Cheng-Jun. Electronic structure and optical properties of ZnO doped with carbon. Acta Physica Sinica, 2008, 57(10): 6520-6525. doi: 10.7498/aps.57.6520
[17]	Ding Ying-Chun, Xiang An-Ping, Xu Ming, Zhu Wen-Jun. Electrical structures and optical properties of doped earth element (Y，La) in γ-Si3N4. Acta Physica Sinica, 2007, 56(10): 5996-6002. doi: 10.7498/aps.56.5996
[18]	Shen Yi-Bin, Zhou Xun, Xu Ming, Ding Ying-Chun, Duan Man-Yi, Linghu Rong-Feng, Zhu Wen-Jun. Electronic structure and optical properties of ZnO doped with transition metals. Acta Physica Sinica, 2007, 56(6): 3440-3445. doi: 10.7498/aps.56.3440
[19]	Duan Man-Yi, Xu Ming, Zhou Hai-Ping, Shen Yi-Bin, Chen Qing-Yun, Ding Ying-Chun, Zhu Wen-Jun. First-principles study on the electronic structure and optical properties of ZnO doped with transition metal and N. Acta Physica Sinica, 2007, 56(9): 5359-5365. doi: 10.7498/aps.56.5359
[20]	Pan Hong-Zhe, Xu Ming, Zhu Wen-Jun, Zhou Hai-Ping. First-principles study on the electrical structures and optical properties of β-Si3N4. Acta Physica Sinica, 2006, 55(7): 3585-3589. doi: 10.7498/aps.55.3585

Catalog

Vol. 60, Issue 6 - 2011-03-20

Metrics

Abstract views: 8408
PDF Downloads: 792
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板