Be1-xMgxO合金的能带特性与相结构稳定性研究

郑树文; 范广涵; 李述体; 张涛; 苏晨

doi:10.7498/aps.61.237101

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摘要

采用基于密度泛函理论的平面波赝势方法, 对纤锌矿和岩盐矿结构Be1-xMgxO合金的晶格常数、能带特性和形成能进行计算, 分析了不同Mg组分下不同结构的Be1-xMgxO合金晶格常数和能带差异. 结果表明: 随着Mg组分的增大, 纤锌矿和岩盐矿Be1-xMgxO合金的晶格常数都线性增加, 但它们的能隙都逐渐减小. 对于相同Mg组分的Be1-xMgxO合金, 岩盐矿结构的能隙要大于纤锌矿结构. 当Mg组分为0.89时, Be1-xMgxO合金由纤锌矿相转变为岩盐矿相. 为了使理论值与实验值相一致, 对Be1-xMgxO合金的能隙计算值进行修正, 得到纤锌矿和岩盐矿Be1-xMgxO合金的能隙弯曲系数b值分别为3.451 eV和4.96 eV. 对纤锌矿BeO-MgO-ZnO三元合金的能隙和弯曲系数与晶格常数关系做了分析.

关键词:

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

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: 2010A081002005, 2011A081301003, 2012A080304016) 和广东省教育部产学研结合项目资金(批准号: 2010B090400192)资助的课题.

参考文献

[1]	Bagnall D M, Chen Y F, Zhu Z, Yao T, Koyama S, Shen M Y, Goto T 1997 Appl. Phys. Lett. 70 2230
[2]	Ryu Y R, Zhu S, Look D C, Wrobel J M, Jeong H M, White H W 2000 J. Cryst. Growth 216 330
[3]	Ryu Y R, Lee T S, White H W 2003 Appl. Phys. Lett. 83 87
[4]	Park W I, Yi G C, Jang H M 2001 Appl. Phys. Lett. 79 2022
[5]	Ohtomo A, Kawasaki M, Koida T, Masubuchi K, Koinuma H 1998 Appl. Phys. Lett. 72 2466
[6]	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
[7]	Kim W J, Leem T H, Han M S, Park I M, Ryu Y R, Lee T S 2006 J. Appl. Phys. 99 096104
[8]	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]
[9]	Chen X H, Kang J Y 2008 Semicond. Sci. Technol. 23 025008
[10]	Ding S F, Fan G H, Li S T, Chen K, Xiao B 2007 Physical B 394 127
[11]	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]
[12]	Shi H L, Duan Y 2008 Eur. Phys. J. B 66 439
[13]	Kim W J, Leem T H, Han M S, Park I M, Ryu Y R, Lee T S 2006 J. Appl. Phys. 99 096104
[14]	Zhu Y Z, Chen G D, Ye H, Walsh A, Moon C Y, Wei S H 2008 Phys. Rev. B 77 245209
[15]	Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[16]	Huang H C, Gilmer G H, de la Rubia T D 1998 J. Appl. Phys. 84 3636
[17]	Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[18]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[19]	Monkhorst H J, Pack J D 1977 Phys. Rev. B 16 1748
[20]	Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
[21]	Amrani B, Rashid A, El Haj H F 2007 Computational Materials Science 40 66
[22]	Vegard L 1921 Z. Phys. 5 17
[23]	Fan X F, Sun H D, Shen Z X, Kuo J L, Lu Y M 2008 J. Phys: Condens. Matter 20 235221
[24]	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]
[25]	Massidda S, Resta R, Posternak M, Baldereschi A 1995 Phys. Rev. B 52 16977
[26]	Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys: Condens. Matter 9 767
[27]	Tang X, Lu H F, Zhao J J, Zhang Q Y 2010 J. Phys. Chem. Solids 71 336
[28]	Wang Z J, Li S C, Wang L Y, Liu Z 2009 Chin. Phys. B 18 2992
[29]	Xu X F, Shao X H 2009 Acta Phys. Sin. 58 1908 (in Chinese) [徐新发, 邵晓红 2009 物理学报 58 1908]
[30]	de Paiva R, Alves J L A, Nogueira R A, de Oliveira C, Alves H W L, Scolfaro L M R, Leite J R 2002 Mater. Sci. Eng. B 93 2

施引文献

[1]	Bagnall D M, Chen Y F, Zhu Z, Yao T, Koyama S, Shen M Y, Goto T 1997 Appl. Phys. Lett. 70 2230
[2]	Ryu Y R, Zhu S, Look D C, Wrobel J M, Jeong H M, White H W 2000 J. Cryst. Growth 216 330
[3]	Ryu Y R, Lee T S, White H W 2003 Appl. Phys. Lett. 83 87
[4]	Park W I, Yi G C, Jang H M 2001 Appl. Phys. Lett. 79 2022
[5]	Ohtomo A, Kawasaki M, Koida T, Masubuchi K, Koinuma H 1998 Appl. Phys. Lett. 72 2466
[6]	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
[7]	Kim W J, Leem T H, Han M S, Park I M, Ryu Y R, Lee T S 2006 J. Appl. Phys. 99 096104
[8]	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]
[9]	Chen X H, Kang J Y 2008 Semicond. Sci. Technol. 23 025008
[10]	Ding S F, Fan G H, Li S T, Chen K, Xiao B 2007 Physical B 394 127
[11]	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]
[12]	Shi H L, Duan Y 2008 Eur. Phys. J. B 66 439
[13]	Kim W J, Leem T H, Han M S, Park I M, Ryu Y R, Lee T S 2006 J. Appl. Phys. 99 096104
[14]	Zhu Y Z, Chen G D, Ye H, Walsh A, Moon C Y, Wei S H 2008 Phys. Rev. B 77 245209
[15]	Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[16]	Huang H C, Gilmer G H, de la Rubia T D 1998 J. Appl. Phys. 84 3636
[17]	Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[18]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[19]	Monkhorst H J, Pack J D 1977 Phys. Rev. B 16 1748
[20]	Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
[21]	Amrani B, Rashid A, El Haj H F 2007 Computational Materials Science 40 66
[22]	Vegard L 1921 Z. Phys. 5 17
[23]	Fan X F, Sun H D, Shen Z X, Kuo J L, Lu Y M 2008 J. Phys: Condens. Matter 20 235221
[24]	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]
[25]	Massidda S, Resta R, Posternak M, Baldereschi A 1995 Phys. Rev. B 52 16977
[26]	Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys: Condens. Matter 9 767
[27]	Tang X, Lu H F, Zhao J J, Zhang Q Y 2010 J. Phys. Chem. Solids 71 336
[28]	Wang Z J, Li S C, Wang L Y, Liu Z 2009 Chin. Phys. B 18 2992
[29]	Xu X F, Shao X H 2009 Acta Phys. Sin. 58 1908 (in Chinese) [徐新发, 邵晓红 2009 物理学报 58 1908]
[30]	de Paiva R, Alves J L A, Nogueira R A, de Oliveira C, Alves H W L, Scolfaro L M R, Leite J R 2002 Mater. Sci. Eng. B 93 2

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Be1-xMgxO合金的能带特性与相结构稳定性研究

1. 华南师范大学光电子材料与技术研究所, 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: 2010A081002005, 2011A081301003, 2012A080304016) 和广东省教育部产学研结合项目资金(批准号: 2010B090400192)资助的课题.

收稿日期: 2012-02-26

修回日期: 2012-06-29

刊出日期: 2012-12-05

摘要: 采用基于密度泛函理论的平面波赝势方法, 对纤锌矿和岩盐矿结构Be1-xMgxO合金的晶格常数、能带特性和形成能进行计算, 分析了不同Mg组分下不同结构的Be1-xMgxO合金晶格常数和能带差异. 结果表明: 随着Mg组分的增大, 纤锌矿和岩盐矿Be1-xMgxO合金的晶格常数都线性增加, 但它们的能隙都逐渐减小. 对于相同Mg组分的Be1-xMgxO合金, 岩盐矿结构的能隙要大于纤锌矿结构. 当Mg组分为0.89时, Be1-xMgxO合金由纤锌矿相转变为岩盐矿相. 为了使理论值与实验值相一致, 对Be1-xMgxO合金的能隙计算值进行修正, 得到纤锌矿和岩盐矿Be1-xMgxO合金的能隙弯曲系数b值分别为3.451 eV和4.96 eV. 对纤锌矿BeO-MgO-ZnO三元合金的能隙和弯曲系数与晶格常数关系做了分析.

关键词:

Energy band properties and phase stability of Be1-xMgxO alloy

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

Fund Project:

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 Nos. 2010A081002005, 2011A081301003, 2012A080304016), Combination of the Ministry of Education Project in Guangdong Province, China (Grant No. 2010B090400192).

Received Date: 26 February 2012

Accepted Date: 29 June 2012

Published Online: 05 December 2012

Abstract: The lattice constants, energy band properties and phase stabilities of wurtzite (WZ) and rocksalt (RS) Be1-xMgxO alloys are investigated by the plan-wave pseudopotential method in the generalized gradient approximation based on the density functional theory. The theoretical results show that the lattice constants of WZ and RS Be1-xMgxO alloys increase and their bandgaps decrease as the content x of Mg increases from 0 to 1. For the same Mg content values, the bandgap of RS Be1-xMgxO alloy is greater than that of WZ Be1-xMgxO alloy. The WZ phase will transit to the RS phase when the Mg content is about 0.89. In order to obtain the theoretical values in accordance with the experimental results, the bandgaps of WZ and RS Be1-xMgxO alloys are corrected and the values of bandgap bowing parameter b are 3.451 eV and 4.96 eV for WZ Be1-xMgxO and RS Be1-xMgxO respectively. The reason of large band gap bowing parameter b is attributed to a large difference in ionic radius between Be and Mg. Besides, the relations among energy bandgap, bowing parameter and lattice constant of wurtzite BeO-ZnO-CdO ternary alloy are analyzed.

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