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利用密度泛函理论的平面波超软赝势方法,对纤锌矿TM0.125Zn0.875O(TM=Be,Mg)合金和Ga掺杂TM0.125Zn0.875O的结构参数、能带、电子态密度和光学能隙进行计算和分析. 结果表明:TM0.125Zn0.875O掺入Ga容易实现并且结构更稳定. TM0.125Zn0.875O合金掺Ga 能获得很好的n型材料改性,能隙由导带底Ga 4s 态和价带顶O 2p 态决定. 由于Burstein-Moss移动和多体效应,Ga掺杂后的TM0.125Zn0.875O光学能隙变大,这与实验结果相一致. TM0.125Zn0.875O掺Ga材料可作透明导电薄膜应用到紫外和深紫外光电子器件中.
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关键词:
- 密度泛函理论 /
- 光学能隙 /
- Ga掺杂 /
- Be0.125Zn0.875O和Mg0.125Zn0.875O
The optimized structure parameters, electron density of states, energy band structures and optical bandgaps of the TM0.125Zn0.875O (TM=Be, Mg) alloys and Ga-doped TM0.125Zn0.875O are calculated and analyzed by using the ultra-soft pseudopotential approach of the plane-wave based upon density functional theory. The theoretical results show the Ga-doped TM0.125Zn0.875O materials are easily obtained and their structures are more stable. The Ga-doped TM0.125Zn0.875O are good n-type materials and their energy bandgaps are determined by Ga 4s states of the conduction band minimum and O 2p states of the valence band maximum. Compared with the TM0.125Zn0.875O alloys, the optical bandgaps of Ga-doped TM0.125Zn0.875O become wider due to the Burstein-Moss shift and many-body effects, which is consistent with previous experimental data. The Ga-doped TM0.125Zn0.875O materials are suitable as TCO films for the UV and deep UV optoelectronic device.-
Keywords:
- density-function theory /
- optical bandgap /
- Ga doping /
- Be0.125Zn0.875O and Mg0.125Zn0.875O
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[84] Moss T S 1954 Proc. Phys. Soc. London Sect. B 67 775
[85] -
[1] Service R F 1997 Science 276 5314
[2] [3] Decremps F, Datchi F, Saitta A M, Polian A 2003 Phys. Rev. B 68 104101
[4] [5] Aoki T, Hatanaka Y, Look D C 2000 Appl. Phys. Lett. 76 3257
[6] [7] Asmar R A, Ferblantier G, Mailly F, Gall-Borrut P, Foucaran A 2005 Thin Solid Films 473 49
[8] Kim G, Bang J, Kim Y, Rout S K, Woo S I 2009 Appl. Phys. A 97 21
[9] [10] Yang W, Liu Z, Peng D L, Zhang F, Huang H, Xie Y, Wu Z 2009 Appl. Surf. Sci. 255 5669
[11] [12] [13] Wu F, Fang L, Pan Y J, Zhou K, Ruan H B, Liu G B, Kong C Y 2011 Thin Solid Films 520 703
[14] [15] Huang Y H, Zhang Y, Gu Y S, Bai X D, Qi J J, Liao Q L, Liu J 2007 J. Phys. Chem. C 111 9039
[16] [17] Khranovskyy V, Grossner U, Lazorenko V, Lashkarev G, Svensson B G, Yakimova R 2006 Superlattices Microstruct 39 275
[18] [19] Li Z Z, Chen Z Z, Huang W, Chang S H, Ma X M, 2011 Appl. Surf. Sci. 57 8486
[20] [21] Hsueh K P, Tun C J, Chiu H C, Huang Y P, Chi G C 2010 J. Vac. Sci. Technol. B 28 720
[22] [23] Zhang L Q, Ye Z Z, Huang J Y, Lu B, He H P, Lu J G, Zhang Y Z, Jiang J, Zhang J, Wu K W, Zhang W G 2011 J. Alloys Compd. 509 7405
[24] [25] Bhattacharya P, Das R R, Katiyar R S 2004 Thin Solid Films 447 564
[26] Yang C, Li X M, Gao X D, Cao X, Yang R, Li Y Z 2011 Solid State Commun. 151 264
[27] [28] [29] Liu W S, Chen W K, Hsueh K P 2013 J. Alloys Compd. 552 255
[30] [31] Ryu Y R, Lee T S, Lubguban J A, Corman A B, White H W, Leem J H, Han M S, Park YS, Youn C J, Kim J W 2006 Appl. Phys. Lett. 88 052103
[32] Ryu Y R, Lubguban J A, Lee T S, White H W, Jeong T S, Youn C J, Kim B J 2007 Appl. Phys. Lett. 90 131115
[33] [34] Xu X G, Zhang D L, Wu Y, Zhang X, Li X Q, Yang H L, Jiang Y 2012 Rare Metals 31 107
[35] [36] Zhang D L, Xu X G, Wang W, Zhang X, Yang H L, Wu Y, Ma C, Jiang Y 2012 Rare Metals 31 112
[37] [38] [39] Lou J Y, Jiang X S, Xu T J, Liang D L, Jiao F J, Gao L 2012 Rare Metals 31 507
[40] [41] Kim W J, Leem T H, Han M S, Park I M, Ryu Y R, Lee T S 2006 J. Appl. Phys. 99 096104
[42] Huang H C, Gilmer G H, de la Tomas D R 1998 J. Appl. Phys. 84 3636
[43] [44] Segall M D, Lindan P J D, Probert M 2002 J. Phys. Cond. Matt. 14 2717
[45] [46] Perdew J, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[47] [48] [49] Vanderbilt D 1990 Phys. Rev. B 41 7892
[50] [51] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[52] [53] Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
[54] [55] Schleife A, Fuchs F, Furthmuller J, Bechstedt F 2006 Phys. Rev. B 73 245212
[56] [57] Tang X, L H F, Ma C Y, Zhao J J, Zhang Q Y 2008 Acta Phys. Sin. 57 1066 (in Chinese) [唐鑫, 吕海峰, 马春雨, 赵纪军, 张庆瑜 2008 物理学报 57 1066]
[58] Su X Y, Si P P, Hou Q Y, Kong X L, Cheng W 2009 Phys. B: Condens. Matter 404 1794
[59] [60] Yang K S, Dai Y, Huang B B 2008 Chem. Phys. Lett. 456 71
[61] [62] Zhang Y, Shao X H, Wang C Q 2010 Acta Phys. Sin. 59 5652 (in Chinese) [张云, 邵晓红, 王治强 2010 物理学报 59 5652]
[63] [64] Yoo Y Z, Jin Z W, Chikyow T, Fukumura T, Kawasaki M, Koinuma H 2002 Appl. Phys. Lett. 81 3798
[65] [66] [67] Wang A J, Li S C, Wang L Y, Liu Z 2009 Chin. Phys. B 18 1674
[68] Lu J G, Fujita S, Kawaharamura T, Nishinaka H, Kamada Y, Ohshima T 2006 Appl. Phys. Lett. 89 262107
[69] [70] Franz C, Giar M, Heinemann M, Czerner M, Heiliger C 2012 MRS Proceedings 1494 2013
[71] [72] Shi L B, Li R B, Cheng S, Li M B 2009 Acta Phys. Sin. 58 6446 (in Chinese) [史力斌, 李容兵, 成爽, 李明标 2009 物理学报 58 6446]
[73] [74] Jin X L, Lou S Y, Kong D G, Li Y C, Du Z L 2006 Acta Phys. Sin. 55 4809 (in Chinese) [靳锡联, 娄世云, 孔德国, 李蕴才, 杜祖亮 2006 物理学报 55 4809]
[75] [76] Liu E K, Zhu B S, Luo J S 2003 Semiconductor Physics(Beijing: Publishing House of Electronics Industry) p111, 129 (in Chinese) [刘恩科, 朱秉升, 罗晋生 2003 半导体物理学 (北京: 电子工业出版社) 第111, 129页]
[77] [78] Mott N F 1961 Philos. Mag. 6 287
[79] [80] Han T, Meng F Y, Zhang S, Cheng X M, Oh J I 2011 J. Appl. Phys. 110 063724
[81] [82] [83] Burstein E 1954 Phys. Rev. 93 632
[84] Moss T S 1954 Proc. Phys. Soc. London Sect. B 67 775
[85]
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