-
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:
- density-function theory /
- Be1-xCdxO /
- electronic structures /
- energy band properties
[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
-
[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
Catalog
Metrics
- Abstract views: 6188
- PDF Downloads: 551
- Cited By: 0
下载:
