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First-principles study on the electronic structures and structural stability of Cd-doped ZnO

Tang Xin Zhang Qing-Yu Lü Hai-Feng Pu Chun-Ying

First-principles study on the electronic structures and structural stability of Cd-doped ZnO

Tang Xin, Zhang Qing-Yu, Lü Hai-Feng, Pu Chun-Ying
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  • 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.
    • Funds:
    [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

  • [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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  • Received Date:  20 May 2010
  • Accepted Date:  17 June 2010
  • Published Online:  15 March 2011

First-principles study on the electronic structures and structural stability of Cd-doped ZnO

  • 1. (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

Abstract: 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.

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