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

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[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
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[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 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 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 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 56 1116]
[9]	Cao Q, Li X Y 2004 Acta Phys. Sin. 53 1572 (in Chinese)[曹琦、李相银 2004 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 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 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 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)]

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

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