第一原理研究界面弛豫对InAs/GaSb超晶格界面结构、能带结构和光学性质的影响

孙伟峰; 郑晓霞

doi:10.7498/aps.61.117301

摘要

通过广义梯度近似的第一原理全电子相对论计算, 研究了不同界面类型InAs/GaSb超晶格的界面结构、电子和光吸收特性. 由于四原子界面的复杂性和低对称性, 通过对InAs/GaSb超晶格进行电子总能量和应力最小化来确定弛豫界面的结构参数. 计算了InSb, GaAs型界面和非特殊界面(二者交替)超晶格的能带结构和光吸收谱, 考察了超晶格界面层原子发生弛豫的影响.为了证实能带结构的计算结果, 用局域密度近似和Hartree-Fock泛函的平面波方法进行了计算. 对不同界面类型InAs/GaSb超晶格的能带结构计算结果进行了比较, 发现界面Sb原子的化学键和离子性对InAs/GaSb超晶格的界面结构、能带结构和光学特性起着至关重要的作用.

关键词:

Abstract

The first-principles all electron relativistic calculations within the general gradient approximation are performed to investigate the interface structure, the electronic and the optical absorption properties of quaternary InAs/GaSb superlattices with InSb or GaAs type of interface. Because of the complexity and low symmetry of the quaternary interfaces, the equilibrium structural parameters of relaxed interfaces are determined by the minimization of total electronic energy and strain in InAs/GaSb superlattices. The band structures and the optical absorption spectra of InAs/GaSb superlattices with special InSb or GaAs and normal (two types are alternate) interfaces are calculated, with the consideration of the superlattice interface atomic relaxation effects. The calculation of relativistic Hartree-Fock functional and local density approximation with the plane wave method is also implemented to demonstrate the calculated band structure results. The calculated band structures of InAs/GaSb superlattices with different types of interfaces are systematically compared. We find that the chemical bonding and ionicity of interfacial Sb atoms are essentially important in determining the interface structures, the band structures and the optical properties of InAs/GaSb superlattices.

Keywords:

作者及机构信息

孙伟峰¹,
郑晓霞²

1.
哈尔滨理工大学电气与电子工程学院, 工程电介质及其应用教育部重点实验室, 黑龙江省电介质工程重点实验室, 哈尔滨 150080;

2.
黑龙江工程学院计算机科学与技术系, 哈尔滨 150050

基金项目: 国家自然科学基金(批准号:50502014, 50972032)和国家高技术研究发展计划(批准号:2009AA03Z407)资助的课题.

Authors and contacts

Sun Wei-Feng¹,
Zheng Xiao-Xia²

1.
Key Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Heilongjiang Provincial Key Laboratory of Dielectric Engineering, School of Electrical and Electronic Engineering, Harbin University of Science and Technology, Harbin 150080, China;

2.
Department of Computer Science and Technology, Heilongjiang Institute of Technology, Harbin 150050, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 50502014, 50972032) and the National High Technology Research and Development Program of China (Grant No. 2009AA03Z407).

参考文献

[1]	Lu Y T, Sham L J 1989 Phys. Rev. B 40 5567
[2]	Fujimoto H, Hamaguchi C, Nakazawa T, Tanihuchi K, Imanishi K 1990 Phys. Rev. B 41 7593
[3]	Tanida Y, Ikeda M 1994 Phys. Rev. B 50 10958
[4]	Park C H, Chang K J 1993 Phys. Rev. B 47 12709
[5]	Arriaga J, Munoz M C, Velasco V R, Garcia-Moliner F 1991 Phys. Rev. B 43 9626
[6]	Matsui Y, Kusumi Y, Nakaue A 1993 Phys. Rev. B 48 8827
[7]	Szmulowicz F 1997 Phys. Rev. B 56 9972
[8]	Shaw M J, Corbin E A, Kitchin M R, Jaros M 2001 Microelectron. J. 32 593
[9]	Wei S H, Zunger A 1996 Phys. Rev. Lett. 76 664
[10]	Haugan H J, Szmulowicz F, Brown G J, Mahalingam K 2004 J. Appl. Phys. 96 2580
[11]	Delley B 2000 J. Chem. Phys. 113 7756
[12]	Andzelm J, King-Smith R D, Fitzgerald G 2001 Chem. Phys. Lett. 335 321
[13]	Perdew J P, Burke K, Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
[14]	Gu Y M, Bylander D M, Kleinman L 1994 Phys. Rev. B 50 2227
[15]	Shimojo F, Zempo Y, Hoshino K, Watabe M 1995 Phys. Rev. B 52 9320
[16]	Luo J W, Bester G, Zunger A 2009 Phys. Rev. Lett. 102 056405
[17]	Vurgaftman I, Meyer J R, Ram-Mohan L R 2001 J. Appl. Phys. 89 5815
[18]	van de Walle C G 1989 Phys. Rev. B 39 1871
[19]	Al-Douri Y, Abid H, Aourag H 2002 Physica B 305 186
[20]	Weast R C 1988 CRC Handbook of Chemistry and Physics (68th Ed.) (Boca Raton, Florida: CRC Press)
[21]	Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[22]	Al-Douri Y, Abid H, Aourag H 2002 Physica B 322 179
[23]	Kim Y S, Marsman M, Kresse G 2010 Phys. Rev. B 82 205212
[24]	Jhabvala M, Choi K K, Monroy C, La A 2007 Infrared Phys. Technol. 50 234
[25]	Heller E, Fisher K F, Szmulowicz F, Madarasz F L 1995 J. Appl. Phys. 77 5739
[26]	Sherwin M E, Drummond T J 1991 J. Appl. Phys. 69 8423
[27]	Levine Z H, Allan D C 1989 Phys. Rev. Lett. 63 1719
[28]	Brothers E N, Izmaylov A F, Normand J O, Barone V, Scuseria G E 2008 J. Chem. Phys. 129 011102
[29]	Clarke L J, Štich I, Payne M C 1992 Comp. Phys. Comm. 72 14
[30]	Brown G J, Houston S, Szmulowicz F 2004 Physica E 20 471
[31]	Bylander D M, Kleinman L 1996 Int. J. Mod. Phys. B 10 399
[32]	Satpati B, Rodriguez J B, Trampert A, Tournie E, Joullie A, Christol P 2007 J. Cryst Growth 301 889

施引文献

[1]	Lu Y T, Sham L J 1989 Phys. Rev. B 40 5567
[2]	Fujimoto H, Hamaguchi C, Nakazawa T, Tanihuchi K, Imanishi K 1990 Phys. Rev. B 41 7593
[3]	Tanida Y, Ikeda M 1994 Phys. Rev. B 50 10958
[4]	Park C H, Chang K J 1993 Phys. Rev. B 47 12709
[5]	Arriaga J, Munoz M C, Velasco V R, Garcia-Moliner F 1991 Phys. Rev. B 43 9626
[6]	Matsui Y, Kusumi Y, Nakaue A 1993 Phys. Rev. B 48 8827
[7]	Szmulowicz F 1997 Phys. Rev. B 56 9972
[8]	Shaw M J, Corbin E A, Kitchin M R, Jaros M 2001 Microelectron. J. 32 593
[9]	Wei S H, Zunger A 1996 Phys. Rev. Lett. 76 664
[10]	Haugan H J, Szmulowicz F, Brown G J, Mahalingam K 2004 J. Appl. Phys. 96 2580
[11]	Delley B 2000 J. Chem. Phys. 113 7756
[12]	Andzelm J, King-Smith R D, Fitzgerald G 2001 Chem. Phys. Lett. 335 321
[13]	Perdew J P, Burke K, Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
[14]	Gu Y M, Bylander D M, Kleinman L 1994 Phys. Rev. B 50 2227
[15]	Shimojo F, Zempo Y, Hoshino K, Watabe M 1995 Phys. Rev. B 52 9320
[16]	Luo J W, Bester G, Zunger A 2009 Phys. Rev. Lett. 102 056405
[17]	Vurgaftman I, Meyer J R, Ram-Mohan L R 2001 J. Appl. Phys. 89 5815
[18]	van de Walle C G 1989 Phys. Rev. B 39 1871
[19]	Al-Douri Y, Abid H, Aourag H 2002 Physica B 305 186
[20]	Weast R C 1988 CRC Handbook of Chemistry and Physics (68th Ed.) (Boca Raton, Florida: CRC Press)
[21]	Troullier N, Martins J L 1991 Phys. Rev. B 43 1993
[22]	Al-Douri Y, Abid H, Aourag H 2002 Physica B 322 179
[23]	Kim Y S, Marsman M, Kresse G 2010 Phys. Rev. B 82 205212
[24]	Jhabvala M, Choi K K, Monroy C, La A 2007 Infrared Phys. Technol. 50 234
[25]	Heller E, Fisher K F, Szmulowicz F, Madarasz F L 1995 J. Appl. Phys. 77 5739
[26]	Sherwin M E, Drummond T J 1991 J. Appl. Phys. 69 8423
[27]	Levine Z H, Allan D C 1989 Phys. Rev. Lett. 63 1719
[28]	Brothers E N, Izmaylov A F, Normand J O, Barone V, Scuseria G E 2008 J. Chem. Phys. 129 011102
[29]	Clarke L J, Štich I, Payne M C 1992 Comp. Phys. Comm. 72 14
[30]	Brown G J, Houston S, Szmulowicz F 2004 Physica E 20 471
[31]	Bylander D M, Kleinman L 1996 Int. J. Mod. Phys. B 10 399
[32]	Satpati B, Rodriguez J B, Trampert A, Tournie E, Joullie A, Christol P 2007 J. Cryst Growth 301 889

[1]	程超, 王逊, 孙嘉兴, 曹超铭, 马云莉, 刘艳侠. Cr含量对Ti-Nb-Cr合金抗腐蚀性影响的电子结构计算. , 2018, 67(19): 197101. doi: 10.7498/aps.67.20180956
[2]	张勇, 施毅敏, 包优赈, 喻霞, 谢忠祥, 宁锋. 表面钝化效应对GaAs纳米线电子结构性质影响的第一性原理研究. , 2017, 66(19): 197302. doi: 10.7498/aps.66.197302
[3]	李立明, 宁锋, 唐黎明. 量子局域效应和应力对GaSb纳米线电子结构影响的第一性原理研究. , 2015, 64(22): 227303. doi: 10.7498/aps.64.227303
[4]	李智敏, 施建章, 卫晓黑, 李培咸, 黄云霞, 李桂芳, 郝跃. 掺铝3C-SiC电子结构的第一性原理计算及其微波介电性能. , 2012, 61(23): 237103. doi: 10.7498/aps.61.237103
[5]	刘柱, 赵志飞, 郭浩民, 王玉琦. InAs/GaSb量子阱的能带结构及光吸收. , 2012, 61(21): 217303. doi: 10.7498/aps.61.217303
[6]	张振铎, 侯清玉, 李聪, 赵春旺. Nd高掺杂锐钛矿相TiO2电子结构和吸收光谱的第一原理研究. , 2012, 61(11): 117102. doi: 10.7498/aps.61.117102
[7]	孙伟峰. (InAs)1/(GaSb)1超晶格原子链的第一原理研究. , 2012, 61(11): 117104. doi: 10.7498/aps.61.117104
[8]	孙伟峰, 郑晓霞. (InAs)1/(GaSb)1超晶格纳米线第一原理研究. , 2012, 61(11): 117103. doi: 10.7498/aps.61.117103
[9]	孙伟峰, 李美成, 赵连城. Ga和Sb纳米线声子结构和电子-声子相互作用的第一性原理研究. , 2010, 59(10): 7291-7297. doi: 10.7498/aps.59.7291
[10]	谭兴毅, 金克新, 陈长乐, 周超超. YFe2B2电子结构的第一性原理计算. , 2010, 59(5): 3414-3417. doi: 10.7498/aps.59.3414
[11]	郝国郡, 傅秀军, 侯志林. 正方点阵上Fibonacci超元胞声子晶体的带结构. , 2009, 58(12): 8484-8488. doi: 10.7498/aps.58.8484
[12]	孔祥兰, 侯芹英, 苏希玉, 齐延华, 支晓芬. Ba0.5Sr0.5TiO3电子结构和光学性质的第一性原理研究. , 2009, 58(6): 4128-4131. doi: 10.7498/aps.58.4128
[13]	王玮, 孙家法, 刘楣, 刘甦. β型烧绿石结构氧化物超导体AOs2O6(A=K,Rb,Cs)电子能带结构的第一性原理计算. , 2009, 58(8): 5632-5639. doi: 10.7498/aps.58.5632
[14]	刘君民, 孙立忠, 陈元平, 张凯旺, 袁辉球, 钟建新. 镧铱硅电子结构与成键机理的第一性原理研究. , 2009, 58(11): 7826-7832. doi: 10.7498/aps.58.7826
[15]	宋建军, 张鹤鸣, 戴显英, 胡辉勇, 宣荣喜. 第一性原理研究应变Si/(111)Si1-xGex能带结构. , 2008, 57(9): 5918-5922. doi: 10.7498/aps.57.5918
[16]	潘洪哲, 徐明, 祝文军, 周海平. β-Si3N4电子结构和光学性质的第一性原理研究. , 2006, 55(7): 3585-3589. doi: 10.7498/aps.55.3585
[17]	邬云文, 海文华, 蔡丽华. Paul阱中一维两离子系统的能带结构. , 2006, 55(2): 583-589. doi: 10.7498/aps.55.583
[18]	章永凡, 丁开宁, 林伟, 李俊篯. VC(001)弛豫表面构型与电子结构第一性原理研究. , 2005, 54(3): 1352-1360. doi: 10.7498/aps.54.1352
[19]	徐晓光, 王春忠, 刘伟, 孟醒, 孙源, 陈岗. Mg掺杂对Li(Co,Al)O2电子结构影响的第一原理研究. , 2005, 54(1): 313-316. doi: 10.7498/aps.54.313
[20]	徐晓光, 魏英进, 孟醒, 王春忠, 黄祖飞, 陈岗. Mg, Al掺杂对LiCoO2体系电子结构影响的第一原理研究. , 2004, 53(1): 210-213. doi: 10.7498/aps.53.210

计量

文章访问数: 7804
PDF下载量: 945
被引次数: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

搜索

留言板