掺Cd氧化锌的电子结构及相结构稳定性的第一性原理研究

濮春英; 唐鑫; 吕海峰; 张庆瑜

doi:10.7498/aps.60.037101

摘要

采用基于密度泛函理论结合投影缀加平面波方法的VASP软件包,在考虑所有掺杂原子构型的前提下,对Cd掺杂ZnO合金的晶格常数、禁带宽度、电子态密度和形成焓进行了计算,分析了Cd含量和掺杂原子构型对纤锌矿wz-Zn1-xCdxO合金的电子结构和结构稳定性的影响.计算结果表明:随着Cd含量的不断增加,纤锌矿ZnCdO合金的平均晶格常数a,c均线性增加,但c/a的比值不会发生显著的变化;纤锌矿ZnCd

关键词:

The VASP (Vienna Ab-initio Simulation Package) based on the density-functional theory (DFT) method combined with projector augmented wave (PAW) method is used to calculate the lattice parameters, band gap, density of states (DOS), and formation enthalpy of ZnCdO alloy by considering all the doping configurations. The calculation results indicate that the average parameters of wurtzite (wz) Zn1-xCdxO alloy, a and c, increase linearly, but the ratio of c/a does not change obviously with the increase of Cd content. With increasing Cd content, the band gap is reduced and the variation of band gap can be fitted by Eg(x)=3.28-5.04x+4.60x2, which is consistent with the experimental results. At a given Cd content, different doping configurations result in different Eg values, being one of the reasons of widening of the photoluminescence spectra of ZnCdO alloy. The DOS of wz-ZnCdO alloy in conduction band is shifted towards the lower energy side after Cd doping, causing the reduction of band gap. The reduction of band gap can be attributed to the contribution of 5s states of Cd. By comparing the formation enthalpy of wz-ZnCdO with those of zinc blende and rocksalt ZnCdO alloys, we find that the wurtzite phase of ZnCdO can coexist with zinc blende phase in the range of Cd content from 0.25 to 0.75 and will transit to the rocksalt phase at the Cd content of about 0.80.

Keywords:

作者及机构信息

(1)大连理工大学三束材料改性教育部重点实验室,大连 160024; (2)广西桂林理工大学材料科学与工程学院,桂林 541004; (3)中国科学院计算机网络信息中心超级计算中心,北京 100080

基金项目: 国家自然科学基金(批准号:10774018)和国家重点基础研究发展计划(批准号:2007CB616902)资助的课题.

Authors and contacts

(1)College of Materials Science and Engineering, Guilin University of Technology, Guilin 541004, China; (2)Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, School of Physics and Opto-electronic Technology, Dalian University of Technology, Dalian 116024, China; (3)Super Computing Center, Computer Network Information Center, Chinese Academic of Sciences, Beijing 100080, China

参考文献

[1]	Yu P,Tang Z K,Wong G K L, Kawasaki M, Ohtomo A, Koinuma H, Seqawa Y 1996 23nd Int Conf on the Physics of Semiconductors, World Scientific, Singapore, 1996 p1453
[2]	Sun C W, Liu Z W, Zhang Q Y 2006 Acta Phys. Sin. 55 430 (in Chinese) [孙成伟、刘志文、张庆瑜 2006 物理学报 55 0430]
[3]	Liu Z W, Gu J F, Sun C W, Zhang Q Y 2006 Acta Phys. Sin. 55 1965 (in Chinese) [刘志文、谷建峰、孙成伟、张庆瑜 2006物理学报 55 1965]
[4]	Sun C W, Xin P, Liu Z W, Zhang Q Y 2006 Appl. Phys. Lett. 88 221914
[5]	Liu Z W, Sun C W, Gu J F, Zhang Q Y 2006 Appl. Phys. Lett. 88 251911
[6]	Xin P, Sun C W, Qin F W, Wen S P, Zhang Q Y 2007 Acta Phys. Sin. 56 1082 (in Chinese) [辛萍、孙成伟、秦福文、文胜平、张庆瑜 2007物理学报 56 1082]
[7]	Liu Z W, Fu W J, Liu M, Gu J F, Ma C Y, Zhang Q Y 2008 Surface and Coatings Technology 202 5410
[8]	zgür V, Alivov Ya I, Liu C, Teke A, Reshchikov M, Dogan S, Avrutin V, Cho S J, Markoc H 2005 J. Appl. Phys. 98 041301
[9]	Tang X, Lü H F, Ma C Y, Zhao J J, Zhang Q Y 2008 Acta Phys. Sin. 57 7806 (in Chinese) [唐鑫、吕海峰、马春雨、赵纪军、张庆瑜 2008 物理学报 57 7806]
[10]	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]
[11]	Fan X F, Sun H D, Shen Z X, Kuo J L, Lu Y M 2008 J. Phys.: Condens. Matter 20 235221
[12]	Sun C W, Xin P, Ma C Y, Liu Z W, Zhang Q Y 2006 Appl. Phys. Lett. 89 181923
[13]	Gruber Th, Kirchner C, Kling R, Gruber Th, Reuss F, Kichner C, Waag A, Kling R 2003 Appl. Phys. Lett. 83 3290
[14]	Bertram F, Giemsch S, Forster D, Christen J, Kling R, Kirchner C, Waag A 2006 Appl. Phys. Lett. 88 061915
[15]	Hohenberg P, Kohn W 1964 Phys. Rev. B 36 864
[16]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[17]	Adolph B, Furthmuller J, Bechstedt F 2001 Phys. Rev. B 63 125108
[18]	Blochl P E 1994 Phys. Rev. B 50 17953
[19]	Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[20]	Hoherberg P, Kohn W 1964 Phys. Rev. B 36 864
[21]	Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[22]	Decremps F, Dathi F, Poloan A, Saitta A M, Pasearelli S, Di Cicco A, Itie J P, Baudelet F 2003 Phys. Rev. B 68 104101
[23]	Jaffe J E, Snyder J A, Lin Z, Hess A C 2000 Phys. Rev. B 62 1660
[24]	Oshilciri M, Aryasetiawan F 2004 Phys. Rev. B 70 054104
[25]	Ashrafi A B M A, Ueta A, Avramescu A, Kumano H, Suemune I 2000 Appl. Phys. Lett. 76 550
[26]	Guerrero-Moreno R J, Takeuchi N 2002 Phys. Rev. B 66 205205
[27]	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 ]
[28]	Chen X H, Kang J Y 2008 Semicond. Sci. Technol. 23 025008
[29]	Sanati M, Hart G L W, Zunger Alex 2003 Phys. Rev. B 68 125108
[30]	Tang X,LU H F, Zhao J J, Zhang Q Y 2010 J. Physics and Chemistry of Solids 71 336
[31]	Janotti A, Segev D, Van de Walle C G 2006 Phys. Rev. B 74 45202
[32]	Zúiga-Pérez J, Muoz-Sanjosé V, Lorenz M, Benndorf G, Heitsch S, Spemann D, Grundmann M 2006 J. Appl. Phys. 99 023514
[33]	Ishihara J, Nakamura A, Shigemori A, Aoki T, Temmyo J 2006 Appl. Phys. Lett. 89 091914

施引文献

[1]	Yu P,Tang Z K,Wong G K L, Kawasaki M, Ohtomo A, Koinuma H, Seqawa Y 1996 23nd Int Conf on the Physics of Semiconductors, World Scientific, Singapore, 1996 p1453
[2]	Sun C W, Liu Z W, Zhang Q Y 2006 Acta Phys. Sin. 55 430 (in Chinese) [孙成伟、刘志文、张庆瑜 2006 物理学报 55 0430]
[3]	Liu Z W, Gu J F, Sun C W, Zhang Q Y 2006 Acta Phys. Sin. 55 1965 (in Chinese) [刘志文、谷建峰、孙成伟、张庆瑜 2006物理学报 55 1965]
[4]	Sun C W, Xin P, Liu Z W, Zhang Q Y 2006 Appl. Phys. Lett. 88 221914
[5]	Liu Z W, Sun C W, Gu J F, Zhang Q Y 2006 Appl. Phys. Lett. 88 251911
[6]	Xin P, Sun C W, Qin F W, Wen S P, Zhang Q Y 2007 Acta Phys. Sin. 56 1082 (in Chinese) [辛萍、孙成伟、秦福文、文胜平、张庆瑜 2007物理学报 56 1082]
[7]	Liu Z W, Fu W J, Liu M, Gu J F, Ma C Y, Zhang Q Y 2008 Surface and Coatings Technology 202 5410
[8]	zgür V, Alivov Ya I, Liu C, Teke A, Reshchikov M, Dogan S, Avrutin V, Cho S J, Markoc H 2005 J. Appl. Phys. 98 041301
[9]	Tang X, Lü H F, Ma C Y, Zhao J J, Zhang Q Y 2008 Acta Phys. Sin. 57 7806 (in Chinese) [唐鑫、吕海峰、马春雨、赵纪军、张庆瑜 2008 物理学报 57 7806]
[10]	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]
[11]	Fan X F, Sun H D, Shen Z X, Kuo J L, Lu Y M 2008 J. Phys.: Condens. Matter 20 235221
[12]	Sun C W, Xin P, Ma C Y, Liu Z W, Zhang Q Y 2006 Appl. Phys. Lett. 89 181923
[13]	Gruber Th, Kirchner C, Kling R, Gruber Th, Reuss F, Kichner C, Waag A, Kling R 2003 Appl. Phys. Lett. 83 3290
[14]	Bertram F, Giemsch S, Forster D, Christen J, Kling R, Kirchner C, Waag A 2006 Appl. Phys. Lett. 88 061915
[15]	Hohenberg P, Kohn W 1964 Phys. Rev. B 36 864
[16]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[17]	Adolph B, Furthmuller J, Bechstedt F 2001 Phys. Rev. B 63 125108
[18]	Blochl P E 1994 Phys. Rev. B 50 17953
[19]	Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[20]	Hoherberg P, Kohn W 1964 Phys. Rev. B 36 864
[21]	Kohn W, Sham L J 1965 Phys. Rev. A 140 1133
[22]	Decremps F, Dathi F, Poloan A, Saitta A M, Pasearelli S, Di Cicco A, Itie J P, Baudelet F 2003 Phys. Rev. B 68 104101
[23]	Jaffe J E, Snyder J A, Lin Z, Hess A C 2000 Phys. Rev. B 62 1660
[24]	Oshilciri M, Aryasetiawan F 2004 Phys. Rev. B 70 054104
[25]	Ashrafi A B M A, Ueta A, Avramescu A, Kumano H, Suemune I 2000 Appl. Phys. Lett. 76 550
[26]	Guerrero-Moreno R J, Takeuchi N 2002 Phys. Rev. B 66 205205
[27]	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 ]
[28]	Chen X H, Kang J Y 2008 Semicond. Sci. Technol. 23 025008
[29]	Sanati M, Hart G L W, Zunger Alex 2003 Phys. Rev. B 68 125108
[30]	Tang X,LU H F, Zhao J J, Zhang Q Y 2010 J. Physics and Chemistry of Solids 71 336
[31]	Janotti A, Segev D, Van de Walle C G 2006 Phys. Rev. B 74 45202
[32]	Zúiga-Pérez J, Muoz-Sanjosé V, Lorenz M, Benndorf G, Heitsch S, Spemann D, Grundmann M 2006 J. Appl. Phys. 99 023514
[33]	Ishihara J, Nakamura A, Shigemori A, Aoki T, Temmyo J 2006 Appl. Phys. Lett. 89 091914

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