First-principles study of Al-doped and vacancy on the magnetism of ZnO

Hou Qing-Yu; Li Yong; Zhao Chun-Wang

doi:10.7498/aps.66.067202

Abstract

There is a controversy over the magnetic source and mechanism of the coexistence of Al-doping and Zn vacancy or Al doping and O vacancy in ZnO systems. In order to solve the problem, the combined influence mechanism of Al doping and Zn vacancy or Al doping and O vacancy on magnetism of ZnO is studied by using the first-principle calculation in this work. The coexistence of Al doping and Zn vacancy can achieve Curie temperature higher than room temperature. Moreover, the magnetism of the doping system of Al doping and Zn vacancy is mainly contributed by electron exchange interaction through O 2p and Zn 4s states near the Zn vacancy through taking carrier as medium. However, the system of Al doping and O vacancy is non-magnetic. Meantime, in the coexistence of Al doping and Zn vacancy or O vacancy, a close relative distance between doping and vacancy will reduce the formation energy of the doping system, increase the easiness of accomplishment of doping and vacancy, and enhance the stability of the doping system.

Keywords:

Authors and contacts

1.
College of Science, Inner Mongolia University of Technology, Hohhot 010051, China;
2.
College of Arts and Sciences, Shanghai Maritime University, Shanghai 201306, China;
3.
Inner Mongolia Key Laboratory of Thin Film and Coatings, Hohhot 010051, China

Corresponding author: Hou Qing-Yu, by0501119@126.com

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61366008, 61664007, 11672175).

References

[1]	Srikant V, Clarke D R 1998 J. Appl. Phys. 83 5447
[2]	Sharma P, Gupta A, Rao K V, Owens F J, Sharma R, Ahuja R, Guillen J M O, Johansson B, Gehring G A 2003 Nat. Mater. 2 673
[3]	KittilstvedK R, Liu W K, Almelin D R 2006 Nat. Mater. 5 291
[4]	Liu S H, Hsu H S, Venkataiah G, Qi X, Lin C R, Lee J F, Liang K S, Huang J C A 2010 Appl. Phys. Lett. 96 262504
[5]	Fukuma Y, Odawara F, Asada H, Koyanagi T 2008 Phys. Rev. B 78 104417
[6]	Tian Y F, Li Y F, He M, Putra I A, Peng H Y, Yao B, Cheong S A, Wu T 2011 Appl. Phys. Lett. 98 162503
[7]	YanH L, Wang J B, Zhong X L, Zhou Y C 2008 Appl. Phys. Lett. 93 142502
[8]	Yan H L, Zhong X L, Wang J B, Huang G J, Ding S L, Zhou G C, Zhou Y C 2007 Appl. Phys. Lett. 90 082503
[9]	Baset T A A, Fang Y W, Anis B, Duan C G, Hafiez M A 2016 Nanoscal. Res. Lett. 11 115
[10]	Shatnawi M, Alsmadi A M, Bsoul I, Salameh B, Alna'washi G A, Dweri F A, Akkad F E 2016 J. Alloy. Compd. 655 244
[11]	Jadhav J, Biswas S 2016 J. Alloy. Compd. 664 71
[12]	Kseoğlu Y 2016 Ceram. Int. 42 9190
[13]	Mickan M, Helmersson U, Rinnert H, Ghanbaja J, Mulle D, Horwat D 2016 Sol. Energ. Mat. Sol. C 157 742
[14]	Kumar S, Deepika, Tripathi M, Vaibhav P, Kumar A, Kumar R, Choudhary R J, Phase D M 2016 J. Magn. Magn. Mater. 419 68
[15]	Hong J, Katsumata K I, Matsushita N 2016 J. Electron. Mater. 45 4875
[16]	Sreedhar A, Kwon J H, Yi J, Jin S G 2016 Ceram. Int. 42 14456
[17]	Zhang J M, Gao D, Xu K W 2012 Sci. China: Phys. Mech. Astron. 55 428
[18]	Khuili M, Fazouan N, Makarim H A E, Halani G E, Atmani E H 2016 J. Alloy. Compd. 688 368
[19]	Zhang T, Song L X, Chen Z Z, Shi E W, Chao L X, Zhang H W 2006 Appl. Phys. Lett. 89 172502
[20]	Hou Q Y, Dong H Y, Ying C, Ma W 2012 Acta Phys. Sin. 61 167102 (in Chinese) [侯清玉, 董红英, 迎春, 马文 2012 61 167102]
[21]	Alo D Q, Zhang J, Yang G J, Zhang J L, Shi Z H, Qi J, Zhang Z H, Xue D S 2010 J. Phys. Chem. C 114 13477
[22]	Liu Y Y, Zhou W, Wu P 2014 J. Alloy. Compd. 615 401
[23]	Pan F, Song C, Liu X J, Yang Y C, Zeng F 2008 Mater. Sci. Eng. R 62 1
[24]	Lee H J, Jeong S Y, Cho C R, Park C H 2002 Appl. Phys. Lett. 81 4020
[25]	Kodu M, Arroval T, Avarmaa T, Jaaniso R, Kink I, Leinberg S, Savi K, Timusk M 2014 Appl. Surf. Sci. 320 756
[26]	Hsu C H, Chen D H 2010 Nanotechnology 21 285603
[27]	Ma X G, Wu Y, L Y H, Zhu Y F 2013 J. Phys. Chem. C 117 26029
[28]	Yingsamphancharoen T, Nakarungsee P, Herng T S, Ding J, Tang I M, Thongmee S 2016 J. Magn. Magn. Mater. 419 274
[29]	Zhou B, Wu Y S, Wu L L, Zou K, Gai H D 2009 Physica E 41 705
[30]	Srivastava A K, Kumar J 2013 Sci. Technol. Adv. Mater. 14 065002
[31]	Wang Q J, Wang J B, Zhong X L, Tan Q H, Hu Z, Zhou Y C 2012 Appl. Phys. Lett. 100 132407
[32]	Pickett W E, Moodera J S 2001 Phys. Today 54 39
[33]	Fan J C, Sreekanth K M, Xie Z, Chang S L, Rao K V 2013 Prog. Mater. Sci. 58 874
[34]	Zener C 1951 Phys. Rev 82 403
[35]	Zener C 1951 Phys. Rev 81 440
[36]	Sato K, Dederichs P H, Katayama Y H 2003 Europhys. Lett. 61 403

Cited By

[1]	Srikant V, Clarke D R 1998 J. Appl. Phys. 83 5447
[2]	Sharma P, Gupta A, Rao K V, Owens F J, Sharma R, Ahuja R, Guillen J M O, Johansson B, Gehring G A 2003 Nat. Mater. 2 673
[3]	KittilstvedK R, Liu W K, Almelin D R 2006 Nat. Mater. 5 291
[4]	Liu S H, Hsu H S, Venkataiah G, Qi X, Lin C R, Lee J F, Liang K S, Huang J C A 2010 Appl. Phys. Lett. 96 262504
[5]	Fukuma Y, Odawara F, Asada H, Koyanagi T 2008 Phys. Rev. B 78 104417
[6]	Tian Y F, Li Y F, He M, Putra I A, Peng H Y, Yao B, Cheong S A, Wu T 2011 Appl. Phys. Lett. 98 162503
[7]	YanH L, Wang J B, Zhong X L, Zhou Y C 2008 Appl. Phys. Lett. 93 142502
[8]	Yan H L, Zhong X L, Wang J B, Huang G J, Ding S L, Zhou G C, Zhou Y C 2007 Appl. Phys. Lett. 90 082503
[9]	Baset T A A, Fang Y W, Anis B, Duan C G, Hafiez M A 2016 Nanoscal. Res. Lett. 11 115
[10]	Shatnawi M, Alsmadi A M, Bsoul I, Salameh B, Alna'washi G A, Dweri F A, Akkad F E 2016 J. Alloy. Compd. 655 244
[11]	Jadhav J, Biswas S 2016 J. Alloy. Compd. 664 71
[12]	Kseoğlu Y 2016 Ceram. Int. 42 9190
[13]	Mickan M, Helmersson U, Rinnert H, Ghanbaja J, Mulle D, Horwat D 2016 Sol. Energ. Mat. Sol. C 157 742
[14]	Kumar S, Deepika, Tripathi M, Vaibhav P, Kumar A, Kumar R, Choudhary R J, Phase D M 2016 J. Magn. Magn. Mater. 419 68
[15]	Hong J, Katsumata K I, Matsushita N 2016 J. Electron. Mater. 45 4875
[16]	Sreedhar A, Kwon J H, Yi J, Jin S G 2016 Ceram. Int. 42 14456
[17]	Zhang J M, Gao D, Xu K W 2012 Sci. China: Phys. Mech. Astron. 55 428
[18]	Khuili M, Fazouan N, Makarim H A E, Halani G E, Atmani E H 2016 J. Alloy. Compd. 688 368
[19]	Zhang T, Song L X, Chen Z Z, Shi E W, Chao L X, Zhang H W 2006 Appl. Phys. Lett. 89 172502
[20]	Hou Q Y, Dong H Y, Ying C, Ma W 2012 Acta Phys. Sin. 61 167102 (in Chinese) [侯清玉, 董红英, 迎春, 马文 2012 61 167102]
[21]	Alo D Q, Zhang J, Yang G J, Zhang J L, Shi Z H, Qi J, Zhang Z H, Xue D S 2010 J. Phys. Chem. C 114 13477
[22]	Liu Y Y, Zhou W, Wu P 2014 J. Alloy. Compd. 615 401
[23]	Pan F, Song C, Liu X J, Yang Y C, Zeng F 2008 Mater. Sci. Eng. R 62 1
[24]	Lee H J, Jeong S Y, Cho C R, Park C H 2002 Appl. Phys. Lett. 81 4020
[25]	Kodu M, Arroval T, Avarmaa T, Jaaniso R, Kink I, Leinberg S, Savi K, Timusk M 2014 Appl. Surf. Sci. 320 756
[26]	Hsu C H, Chen D H 2010 Nanotechnology 21 285603
[27]	Ma X G, Wu Y, L Y H, Zhu Y F 2013 J. Phys. Chem. C 117 26029
[28]	Yingsamphancharoen T, Nakarungsee P, Herng T S, Ding J, Tang I M, Thongmee S 2016 J. Magn. Magn. Mater. 419 274
[29]	Zhou B, Wu Y S, Wu L L, Zou K, Gai H D 2009 Physica E 41 705
[30]	Srivastava A K, Kumar J 2013 Sci. Technol. Adv. Mater. 14 065002
[31]	Wang Q J, Wang J B, Zhong X L, Tan Q H, Hu Z, Zhou Y C 2012 Appl. Phys. Lett. 100 132407
[32]	Pickett W E, Moodera J S 2001 Phys. Today 54 39
[33]	Fan J C, Sreekanth K M, Xie Z, Chang S L, Rao K V 2013 Prog. Mater. Sci. 58 874
[34]	Zener C 1951 Phys. Rev 82 403
[35]	Zener C 1951 Phys. Rev 81 440
[36]	Sato K, Dederichs P H, Katayama Y H 2003 Europhys. Lett. 61 403

[1]	Lu Yang-Dan, Lü Jian-Guo, Yang Ru-Qi, Lu Bo-Jing, Zhu Li-Ping, Ye Zhi-Zhen. Transparent conductive ZnO:Al/Cu mesh composite film and its electric heating performance. Acta Physica Sinica, 2022, 71(18): 187304. doi: 10.7498/aps.71.20220529
[2]	Zhang Li-Li, Xia Tong, Liu Gui-An, Lei Bo-Cheng, Zhao Xu-Cai, Wang Shao-Xia, Huang Yi-Neng. Electronic and optical properties of n-pr co-doped anatase TiO₂ from first-principles. Acta Physica Sinica, 2019, 68(1): 017401. doi: 10.7498/aps.68.20181531
[3]	Huang Bing-Quan, Zhou Tie-Ge, Wu Dao-Xiong, Zhang Zhao-Fu, Li Bai-Kui. Properties of vacancies and N-doping in monolayer g-ZnO: First-principles calculation and molecular orbital theory analysis. Acta Physica Sinica, 2019, 68(24): 246301. doi: 10.7498/aps.68.20191258
[4]	Yao Zhong-Yu, Sun Li, Pan Meng-Mei, Sun Shu-Juan. First-principle studies of half-metallicities and magnetisms of the semi-Heusler alloys CoCrTe and CoCrSb. Acta Physica Sinica, 2016, 65(12): 127501. doi: 10.7498/aps.65.127501
[5]	Tang Xin-Yue, Gao Hong, Pan Si-Ming, Sun Jian-Bo, Yao Xiu-Wei, Zhang Xi-Tian. Electrical characteristics of individual In-doped ZnO nanobelt field effect transistor. Acta Physica Sinica, 2014, 63(19): 197302. doi: 10.7498/aps.63.197302
[6]	Liu Wei-Jie, Sun Zheng-Hao, Huang Yu-Xin, Leng Jing, Cui Hai-Ning. Electronic structures and optical properties of rare earth element (Yb) with different valences doped in ZnO. Acta Physica Sinica, 2013, 62(12): 127101. doi: 10.7498/aps.62.127101
[7]	Li Hong-Lin, Zhang Zhong, Lü Ying-Bo, Huang Jin-Zhao, Zhang Ying, Liu Ru-Xi. First principles study on the electronic and optical properties of ZnO doped with rare earth. Acta Physica Sinica, 2013, 62(4): 047101. doi: 10.7498/aps.62.047101
[8]	Bao Shan-Yong, Dong Wu-Jun, Xu Xing, Luan Tian-Bao, Li Jie, Zhang Qing-Yu. Influence of oxygen partial pressure on the crystal quality and optical properties of Mg-doped ZnO films. Acta Physica Sinica, 2011, 60(3): 036804. doi: 10.7498/aps.60.036804
[9]	Zhang Fu-Chun, Zhang Wei-Hu, Dong Jun-Tang, Zhang Zhi-Yong. Electronic structure and magnetism of Cr-doped ZnO nanowires. Acta Physica Sinica, 2011, 60(12): 127503. doi: 10.7498/aps.60.127503
[10]	Yuan Di, Huang Duo-Hui, Luo Hua-Feng, Wang Fan-Hou. First-principles study of Li-N acceptor pair codoped p-type ZnO. Acta Physica Sinica, 2010, 59(9): 6457-6465. doi: 10.7498/aps.59.6457
[11]	Chen Shan, Wu Qing-Yun, Chen Zhi-Gao, Xu Gui-Gui, Huang Zhi-Gao. Ferromagnetism of C doped ZnO: first-principles calculation and Monte Carlo simulation. Acta Physica Sinica, 2009, 58(3): 2011-2017. doi: 10.7498/aps.58.2011
[12]	Cheng Xing-Wang, Li Xiang, Gao Yuan-Ling, Yu Zhou, Long Xue, Liu Ying. Synthesis and magnetic, optical properties of Co doped ZnO room-temperature ferromagnetic semiconductor. Acta Physica Sinica, 2009, 58(3): 2018-2022. doi: 10.7498/aps.58.2018
[13]	Yan Guo-Qing, Xie Kai-Xuan, Mo Zhong-Rong, Lu Zhong-Lin, Zou Wen-Qin, Wang Shen, Yue Feng-Juan, Wu Di, Zhang Feng-Ming, Du You-Wei. Room-temperature ferromagnetism in Co-doped ZnO fabricated by coprecipitation method. Acta Physica Sinica, 2009, 58(2): 1237-1241. doi: 10.7498/aps.58.1237
[14]	Guan Li, Li Qiang, Zhao Qing-Xun, Guo Jian-Xin, Zhou Yang, Jin Li-Tao, Geng Bo, Liu Bao-Ting. First-principles study of the optical properties of ZnO doped with Al, Ni. Acta Physica Sinica, 2009, 58(8): 5624-5631. doi: 10.7498/aps.58.5624
[15]	Duan Man-Yi, Xu Ming, Zhou Hai-Ping, Chen Qing-Yun, Hu Zhi-Gang, Dong Cheng-Jun. Electronic structure and optical properties of ZnO doped with carbon. Acta Physica Sinica, 2008, 57(10): 6520-6525. doi: 10.7498/aps.57.6520
[16]	Yang Xin-Sheng, Zhao Yong. The study of ZnO varistor doped with ferromagnetic manganese oxide. Acta Physica Sinica, 2008, 57(5): 3188-3192. doi: 10.7498/aps.57.3188
[17]	Yu Zhou, Li Xiang, Long Xue, Cheng Xing-Wang, Wang Jing-Yun, Liu Ying, Cao Mao-Sheng, Wang Fu-Chi. Study of synthesis and magnetic properties of Mn-doped ZnO diluted magnetic semiconductors. Acta Physica Sinica, 2008, 57(7): 4539-4544. doi: 10.7498/aps.57.4539
[18]	Bi Yan-Jun, Guo Zhi-You, Sun Hui-Qing, Lin Zhu, Dong Yu-Cheng. The electronic structure and optical properties of Co and Mn codoped ZnO from first-principle study. Acta Physica Sinica, 2008, 57(12): 7800-7805. doi: 10.7498/aps.57.7800
[19]	Duan Man-Yi, Xu Ming, Zhou Hai-Ping, Shen Yi-Bin, Chen Qing-Yun, Ding Ying-Chun, Zhu Wen-Jun. First-principles study on the electronic structure and optical properties of ZnO doped with transition metal and N. Acta Physica Sinica, 2007, 56(9): 5359-5365. doi: 10.7498/aps.56.5359
[20]	Liu Xue-Chao, Shi Er-Wei, Song Li-Xin, Zhang Hua-Wei, Chen Zhi-Zhan. Magnetic and optical properties of Co doped ZnO powders synthesized by solid-state reaction. Acta Physica Sinica, 2006, 55(5): 2557-2561. doi: 10.7498/aps.55.2557

Catalog

Vol. 66, Issue 6 - 2017-03-20

Metrics

Abstract views: 6794
PDF Downloads: 399
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板