纤锌矿BeO掺Cd的电子结构与能带特性研究

郑树文; 范广涵; 何苗; 姚光锐; 陈峻; 贺龙飞

doi:10.7498/aps.61.177102

摘要

采用基于密度泛函理论平面波赝势方法, 对纤锌矿BeO掺Cd的Be1-xCdxO合金进行电子结构与能带特性研究. 结果表明: Be1-xCdxO的价带顶始终由O 2p电子态决定, 而导带底由Be 2s和Cd 5s的电子态决定.随着Be1-xCdxO合金的Cd掺杂量增加, Cd 4d与O 2p的排斥效应逐渐加强, 同时Be1-xCdxO的带隙逐渐变小, 出现直接间接直接的带隙转变. 为了使理论值与实验值相一致, 对Be1-xCdxO带隙进行修正, 并分析了纤锌矿BeO-ZnO-CdO三元合金的带隙和弯曲系数与晶格常数的关系.

关键词:

Abstract

The electronic structures and energy band properties of the Cd-doped wurtzite BeO are investigated by plan-wave pseudopotential method with the generalized gradient approximation in the frame of density functional theory. The theoretical results show that the valence band maximum is determined by O 2p states and the conduction band minimum is occupied by Cd 5s and Be 2s orbitals based on the total density of states and partial density of states of Be1-xCdxO alloy. With the Cd content x of Be1-xCdxO increasing, the repulsion effect between Cd 4d and O 2p states is more enhanced and the bandgap of Be1-xCdxO is reduced. At the same time, the bandgap undergoes the direct-indirect-direct transition. In order to obtain the theoretical values in accord with the experimental results, the bandgaps of Be1-xCdxO are corrected. Moreover, the relations among energy bandgap, bowing parameter and lattice constant of the wurtzite BeO-ZnO-CdO ternary alloy are analyzed.

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, 广州 510631;

2.
广东工业大学实验教学中心, 广州 510006

基金项目: 国家自然科学基金(批准号: 61176043)资助的课题.

Authors and contacts

1.
Institute of Opto-electronic Materials and Technology, South China Normal University, Guangzhou 510631, China;

2.
Experimental Teaching Center, Guangdong University of Technology, Guangzhou 510006, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61176043).

参考文献

[1]	Wdowik U D 2010 J. Phys: Condens. Matter 22 045404
[2]	Liu X L, Ren Y, Liang L W, Xu H 2010 Acta Phys. Chim. Sin. 26 2298 (in Chinese) [刘小良, 任意, 梁亮文, 徐慧 2010 物理化学学报 26 2298]
[3]	Wang Z J, Li S C, Wang L Y, Liu Z 2009 Chin. Phys. B 18 2992
[4]	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 58 6446]
[5]	Ryu Y R, Lee T S, Lubguban J A, Corman A B, White H W, Leem J H, Han M S, Park Y S, Youn C J, Kim W J 2006 Appl. Phys. Lett. 88 052103
[6]	Kim W J, Leem T H, Han M S, Park I M, Ryu Y R, Lee T S 2006 J. Appl. Phys. 99 096104
[7]	Ding S F, Fan G H, Li S T, Chen K, Xiao B 2007 Physical B 394 127
[8]	Miloua R, Miloua F, Arbaoui A, Kebbab Z, Benramdane N 2007 Solid State Communications 144 5
[9]	Ishihara J, Nakamura A, Shigemori S, Aoki T, Temmyo J 2006 Appl. Phys. Lett. 89 091914
[10]	Sun H Q, Ding S F, Wang Y T, Deng B, Fan G H 2008 Acta Phys. Chim. Sin. 24 1233 (in Chinese) [孙慧卿, 丁少峰, 王雨田, 邓贝, 范广涵 2008 物理化学学报 24 1233]
[11]	Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[12]	Huang H C, Gilmer G H, Tomas Diaz de la Rubia 1998 J. Appl. Phys. 84 3636
[13]	Perdew J P, Chevary J A, Vosko S H 1992 Phys. Rev. B 46 6671
[14]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[15]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[16]	Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
[17]	Amrani Bouhalouane, Hassan Fouad El Haj, Akbarzadeh Hadi 2007 J. Phys: Condens. Matter 19 436216
[18]	Boettger J C, Wills J M 1996 Phys. Rev. B 54 8965
[19]	Chang K J, Froyen S, Cohen M L 1983 J. Phys. C 16 3475
[20]	Jephcoat A P, Hemley R J, Mao H K, Cohen R E, Mehl M J 1988 Phys. Rev. B 37 4727
[21]	Pu C Y, Tang X, Lü H F, Zhang Q Y 2011 Acta Phys. Sin. 60 037101 (in Chinese) [濮春英, 唐鑫, 吕海峰, 张庆瑜 2011 60 037101]
[22]	Guerrero-Moreno R J, Takeuchi N 2002 Phys. Rev. B 66 205205
[23]	Tang X, Lü 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 57 1066]
[24]	Xu Y N, Ching W Y 1993 Phys. Rev. B 48 4335
[25]	Vegard L 1921 Z. Phys. 5 17
[26]	Fan X F, Zhu Z X, Ong Y S, Lu Y M, Shen Z X, Kuo J L 2007 Appl. Phys. Lett. 91 121121
[27]	Wei S H, Zunger A 1988 Phys. Rev. B 37 8958
[28]	Grivickas P, McCluskey M D, Gupta Y M 2009 Phys. Rev. B 80 073201
[29]	Zhang Y, Wen Y H, Zheng J C, Zhu Z Z 2010 Phys. Lett. A 374 2846
[30]	Janotti A, Segev D, Van de Walle C G 2006 Phys. Rev. B 74 45202
[31]	Massidda S, Resta R, Posternak M, Baldereschi A 1995 Phys. Rev. B 52 16977
[32]	Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys.: Condens. Matter 9 767
[33]	Tang X, Lu H F, Zhao J J, Zhang Q Y 2010 J. Physics and Chemistry of Solids 71 336
[34]	Ferhat M, Bechstedt F 2002 Phys. Rev. B 65 075213

施引文献

[1]	Wdowik U D 2010 J. Phys: Condens. Matter 22 045404
[2]	Liu X L, Ren Y, Liang L W, Xu H 2010 Acta Phys. Chim. Sin. 26 2298 (in Chinese) [刘小良, 任意, 梁亮文, 徐慧 2010 物理化学学报 26 2298]
[3]	Wang Z J, Li S C, Wang L Y, Liu Z 2009 Chin. Phys. B 18 2992
[4]	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 58 6446]
[5]	Ryu Y R, Lee T S, Lubguban J A, Corman A B, White H W, Leem J H, Han M S, Park Y S, Youn C J, Kim W J 2006 Appl. Phys. Lett. 88 052103
[6]	Kim W J, Leem T H, Han M S, Park I M, Ryu Y R, Lee T S 2006 J. Appl. Phys. 99 096104
[7]	Ding S F, Fan G H, Li S T, Chen K, Xiao B 2007 Physical B 394 127
[8]	Miloua R, Miloua F, Arbaoui A, Kebbab Z, Benramdane N 2007 Solid State Communications 144 5
[9]	Ishihara J, Nakamura A, Shigemori S, Aoki T, Temmyo J 2006 Appl. Phys. Lett. 89 091914
[10]	Sun H Q, Ding S F, Wang Y T, Deng B, Fan G H 2008 Acta Phys. Chim. Sin. 24 1233 (in Chinese) [孙慧卿, 丁少峰, 王雨田, 邓贝, 范广涵 2008 物理化学学报 24 1233]
[11]	Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[12]	Huang H C, Gilmer G H, Tomas Diaz de la Rubia 1998 J. Appl. Phys. 84 3636
[13]	Perdew J P, Chevary J A, Vosko S H 1992 Phys. Rev. B 46 6671
[14]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[15]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[16]	Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
[17]	Amrani Bouhalouane, Hassan Fouad El Haj, Akbarzadeh Hadi 2007 J. Phys: Condens. Matter 19 436216
[18]	Boettger J C, Wills J M 1996 Phys. Rev. B 54 8965
[19]	Chang K J, Froyen S, Cohen M L 1983 J. Phys. C 16 3475
[20]	Jephcoat A P, Hemley R J, Mao H K, Cohen R E, Mehl M J 1988 Phys. Rev. B 37 4727
[21]	Pu C Y, Tang X, Lü H F, Zhang Q Y 2011 Acta Phys. Sin. 60 037101 (in Chinese) [濮春英, 唐鑫, 吕海峰, 张庆瑜 2011 60 037101]
[22]	Guerrero-Moreno R J, Takeuchi N 2002 Phys. Rev. B 66 205205
[23]	Tang X, Lü 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 57 1066]
[24]	Xu Y N, Ching W Y 1993 Phys. Rev. B 48 4335
[25]	Vegard L 1921 Z. Phys. 5 17
[26]	Fan X F, Zhu Z X, Ong Y S, Lu Y M, Shen Z X, Kuo J L 2007 Appl. Phys. Lett. 91 121121
[27]	Wei S H, Zunger A 1988 Phys. Rev. B 37 8958
[28]	Grivickas P, McCluskey M D, Gupta Y M 2009 Phys. Rev. B 80 073201
[29]	Zhang Y, Wen Y H, Zheng J C, Zhu Z Z 2010 Phys. Lett. A 374 2846
[30]	Janotti A, Segev D, Van de Walle C G 2006 Phys. Rev. B 74 45202
[31]	Massidda S, Resta R, Posternak M, Baldereschi A 1995 Phys. Rev. B 52 16977
[32]	Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys.: Condens. Matter 9 767
[33]	Tang X, Lu H F, Zhao J J, Zhang Q Y 2010 J. Physics and Chemistry of Solids 71 336
[34]	Ferhat M, Bechstedt F 2002 Phys. Rev. B 65 075213

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