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采用基于密度泛函理论的总体能量平面波超软赝势方法,结合广义梯度近似,对清洁ZnO(0001)表面及B/ZnO(0001)吸附体系进行了几何结构优化,计算了B/ZnO(0001)吸附体系的吸附能、能带结构、电子态密度和光学性质.计算结果表明:B在ZnO(0001)表面最稳定的吸附位置是T4位.吸附后B/ZnO(0001)吸附体系表面带隙有所减小,表面态的组成发生变化,n型导电特性有一定程度的减弱,同时,对紫外光的吸收能力显著增强.
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关键词:
- ZnO(0001)表面 /
- B吸附 /
- 电子结构 /
- 光学性质
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:
- ZnO(0001) surface /
- B adsorption /
- electronic structures /
- optical property
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[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)]
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[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)]
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