Ga掺杂对纤锌矿TM0.125Zn0.875O(TM=Be, Mg)电子结构和光学能隙的影响

郑树文; 范广涵; 张涛; 皮辉; 俆开放

doi:10.7498/aps.63.087101

摘要

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.

关键词:

Abstract

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:

作者及机构信息

1.
华南师范大学光电子材料与技术研究所, 微纳光子功能材料与器件重点实验室, 广州 510631

基金项目: 国家自然科学基金（批准号：61176043）、广东省战略性新兴产业专项资金（批准号：2012A080304016）和华南师范大学青年教师培育基金（批准号：2012KJ018）资助的课题.

Authors and contacts

1.
Laboratory of Nanophotonic Functional Materials and Devices, Institute of Opto-Electronic Materials and Technology, South China Normal University, Guangzhou 510631, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61176043), the Special Funds for Provincial Strategic and Emerging Industries Projects of Guangdong, China (Grant No. 2012A080304016), and the Youth Foundation of South China Normal University, China (Grant No. 2012KJ018).

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施引文献

[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]
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[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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