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First-principles plan-wave pseudopotential method is used to calculate the energy bandgap properties, bowing parameters and structural properties of wurtzite BexZn1-xO alloys. The results show that the energy bandgaps and bowing parameters of BexZn1-xO alloys increase with Be content increasing. We find the energy bandgaps corrected of BexZn1-xO alloys to be in accordance with the experimental value. The reason about the energy bandgap broadening is also analyzed. The average bowing parameter of BexZn1-xO alloys is 6.02 eV, which is in good agreement with previous experimental result. The bowing parameter mostly arises from volume deformation of alloy and charge transfer effect. Futhermore, we analyze the changes of lattice parameter, average bond length and average second-neighboring distance with Be content in BexZn1-xO alloys.
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Keywords:
- first-principles /
- BexZn1-xO /
- energy bandgap /
- bowing parameter
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[3] Aoki T, Hatanaka Y, Look D C 2000 Appl. Phys. Lett. 76 3257
[4] Decremps F, Datchi F, Saitta A M, Polian A 2003 Phys. Rev. B 68 104101
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[6] Nazir S, Ikram N, Amin B, Tanveer M, Shaukat A, Saeed A 2009 J. Phys. Chem. Solids 70 874
[7] Ghosh R, Basak D 2007 J. Appl. Phys. 101 113111
[8] Kong J F, Shen W Z, Zhang Y W, Yang C, Li X M 2008 Appl. Phys. Lett. 92 191910
[9] Tang C, Li X M, Gu Y F, Yu W D, Gao X D, Zhang Y W 2008 Appl. Phys. Lett. 93 112114
[10] Ohtomo A, Kawasaki M, Koida T, Masubuchi K, Koinuma H 1998 Appl. Phys. Lett. 72 2466
[11] 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 J W 2006 Appl. Phys. Lett. 88 052103
[12] Kim W J, Leem T H, Han M S, Park I M, Ryu Y R, Lee T S 2006 J. Appl. Phys. 99 096104
[13] Jeong T S, Kim J H, Park D S, Yu J H, Kim T S, Youn C J, Hong K J 2009 J. Korean Phys. Soc. 55 2548
[14] Ding S F, Fan G H, Li S T, Chen K, Xiao B 2007 Physica B 394 127
[15] Duan Y F, Shi H L, Qin L X 2008 Phys. Lett. A 372 2930
[16] Lü B, Zhou X, Lingh R F, Wang X L, Yang X D 2011 Chin. Phys. B 20 036104
[17] Huang H C, Gilmer G H, Tomas D, de La R 1998 J. Appl. Phys. 84 3636
[18] Perdew J P, Chevary J A, Vosko S H 1992 Phys. Rev. B 46 6671
[19] Vanderbilt D 1990 Phys. Rev. B 41 7892
[20] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[21] Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
[22] Schleife A, Fuchs F, Furthmuller J, Bechstedt F 2006 Phys. Rev. B 73 245212
[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 物理学报 57 1066]
[24] Khoshman J M, Ingram D C, Kordesch M E 2008 Appl. Phys. Lett. 92 091902
[25] Yu J H, Park D S, Kim J H, Jeong T S, Youn C J, Hong K J 2010 J. Mater. Sci. 45 130
[26] Zhang Y, Shao X H, Wang Z Q 2010 Acta Phys. Sin. 59 5652 (in Chinese) [张云, 邵晓红, 王治强 2010 物理学报 59 5652]
[27] Zunger A, Jaffe J E 1983 Appl. Phys. Lett. 51 662
[28] Bernard J E, Zunger A 1987 Phys. Rev. B 36 3199
[29] Jaffe J E, Zunger A 1984 Phys. Rev. B 29 1882
[30] Amerani B, Rashid A, El Haj H F 2007 Comput. Mater. Sci. 40 66
[31] 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]
[32] Conolly J W D, Williams A R 1983 Phys. Rev. B 27 5169
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[1] Service R F 1997 Science 276 5314
[2] Srikant V, Clarke D R 1998 J. Appl. Phys. 83 5447
[3] Aoki T, Hatanaka Y, Look D C 2000 Appl. Phys. Lett. 76 3257
[4] Decremps F, Datchi F, Saitta A M, Polian A 2003 Phys. Rev. B 68 104101
[5] 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]
[6] Nazir S, Ikram N, Amin B, Tanveer M, Shaukat A, Saeed A 2009 J. Phys. Chem. Solids 70 874
[7] Ghosh R, Basak D 2007 J. Appl. Phys. 101 113111
[8] Kong J F, Shen W Z, Zhang Y W, Yang C, Li X M 2008 Appl. Phys. Lett. 92 191910
[9] Tang C, Li X M, Gu Y F, Yu W D, Gao X D, Zhang Y W 2008 Appl. Phys. Lett. 93 112114
[10] Ohtomo A, Kawasaki M, Koida T, Masubuchi K, Koinuma H 1998 Appl. Phys. Lett. 72 2466
[11] 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 J W 2006 Appl. Phys. Lett. 88 052103
[12] Kim W J, Leem T H, Han M S, Park I M, Ryu Y R, Lee T S 2006 J. Appl. Phys. 99 096104
[13] Jeong T S, Kim J H, Park D S, Yu J H, Kim T S, Youn C J, Hong K J 2009 J. Korean Phys. Soc. 55 2548
[14] Ding S F, Fan G H, Li S T, Chen K, Xiao B 2007 Physica B 394 127
[15] Duan Y F, Shi H L, Qin L X 2008 Phys. Lett. A 372 2930
[16] Lü B, Zhou X, Lingh R F, Wang X L, Yang X D 2011 Chin. Phys. B 20 036104
[17] Huang H C, Gilmer G H, Tomas D, de La R 1998 J. Appl. Phys. 84 3636
[18] Perdew J P, Chevary J A, Vosko S H 1992 Phys. Rev. B 46 6671
[19] Vanderbilt D 1990 Phys. Rev. B 41 7892
[20] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[21] Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
[22] Schleife A, Fuchs F, Furthmuller J, Bechstedt F 2006 Phys. Rev. B 73 245212
[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 物理学报 57 1066]
[24] Khoshman J M, Ingram D C, Kordesch M E 2008 Appl. Phys. Lett. 92 091902
[25] Yu J H, Park D S, Kim J H, Jeong T S, Youn C J, Hong K J 2010 J. Mater. Sci. 45 130
[26] Zhang Y, Shao X H, Wang Z Q 2010 Acta Phys. Sin. 59 5652 (in Chinese) [张云, 邵晓红, 王治强 2010 物理学报 59 5652]
[27] Zunger A, Jaffe J E 1983 Appl. Phys. Lett. 51 662
[28] Bernard J E, Zunger A 1987 Phys. Rev. B 36 3199
[29] Jaffe J E, Zunger A 1984 Phys. Rev. B 29 1882
[30] Amerani B, Rashid A, El Haj H F 2007 Comput. Mater. Sci. 40 66
[31] 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]
[32] Conolly J W D, Williams A R 1983 Phys. Rev. B 27 5169
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