Please wait a minute...
Chin. Phys. B, 2012, Vol. 21(4): 047504    DOI: 10.1088/1674-1056/21/4/047504
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

A first-principles study of the magnetic properties in boron-doped ZnO

Xu Xiao-Guang(徐晓光), Yang Hai-Ling(杨海龄), Wu Yong(吴勇), Zhang De-Lin(张德林), and Jiang Yong(姜勇)
State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China
Abstract  First-principles calculations based on density functional theory are performed to study the origin of ferromagnetism in boron-doped ZnO. It is found that boron atoms tend to reside at Zn sites. The induced Zn vacancy is a key factor for ferromagnetism in Zn1-xBxO (0 < x < 1) systems. The nearest oxygen atoms coordinated with the B–Zn vacancy
pair show a few hole states in the 2p orbitals and induce magnetic moments. However, the configuration of two boron
atoms inducing one Zn vacancy is nonmagnetic, with a lower formation energy than that of the B–Zn vacancy pair.
This explains the difference between the theoretical and experimental magnetic moments.
Keywords:  diluted magnetic semiconductors      ZnO      doping  
Received:  24 November 2011      Revised:  21 December 2011      Accepted manuscript online: 
PACS:  75.50.Pp (Magnetic semiconductors)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 50831002, 50971025, 51071022, and 11174031), Beijing Nova Program, China (Grant No. 2011031), Beijing Natural Science Foundation, China (Grant No. 2102032), and the National Basic Research Program of China (Grant No. 2012CB932702).
Corresponding Authors:  Jiang Yong,yjiang@ustb.edu.cn     E-mail:  yjiang@ustb.edu.cn

Cite this article: 

Xu Xiao-Guang(徐晓光), Yang Hai-Ling(杨海龄), Wu Yong(吴勇), Zhang De-Lin(张德林), and Jiang Yong(姜勇) A first-principles study of the magnetic properties in boron-doped ZnO 2012 Chin. Phys. B 21 047504

[1] Dietl T, Ohno H, Matsukura F, Cibert J and Ferrand D 2000 Science 287 1019
[2] Wang Q, Sun Q, Chen G, Kawazoe Y and Jena P 2008 Phys. Rev. B 77 205411
[3] Kim D, Yang J and Hong J 2009 J. Appl. Phys. 106 013908
[4] Sudakar C, Thakur J S, Lawes G, Naik R and Naik V M 2007 Phys. Rev. B 75 054423
[5] Belghazi Y, Schmerber G, Colis S, Rehspringer J L and Dinia A 2006 Appl. Phys. Lett. 89 122504
[6] Yin Z G, Chen N F, Li Y, Zhang X W, Bai Y M, Chai C L, Xie Y N and Zhang J 2008 Appl. Phys. Lett. 93 142109
[7] Yan G Q, Xie K X, Mo Z R, Lu Z L, Zou W Q, Wang S, Yue F J, Wu D, Zhang F M and Du Y W 2009 Acta Phys. Sin. 58 1237 (in Chinese)
[8] Pan H, Yi J B, Shen L, Wu R Q, Yang J H, Lin J Y, Feng Y P, Ding J, Van L H and Yin J H 2007 Phys. Rev. Lett. 99 127201
[9] Hou Q Y, Zhao C W, Li J J and Wang G 2011 Acta Phys. Sin. 60 047104 (in Chinese)
[10] Peng H W, Xiang H J, Wei S H, Li S S, Xia J B and Li J B 2009 Phys. Rev. Lett. 102 017201
[11] Xu X G, Yang H L, Wu Y, Zhang D L, Wu S Z, Miao J, Jiang Y, Qin X B, Cao X Z and Wang B Y 2010 Appl. Phys. Lett. 97 232502
[12] Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[13] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
[14] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[1] Spectral shift of solid high-order harmonics from different channels in a combined laser field
Dong-Dong Cao(曹冬冬), Xue-Fei Pan(潘雪飞), Jun Zhang(张军), and Xue-Shen Liu(刘学深). Chin. Phys. B, 2023, 32(3): 034204.
[2] Suppression and compensation effect of oxygen on the behavior of heavily boron-doped diamond films
Li-Cai Hao(郝礼才), Zi-Ang Chen(陈子昂), Dong-Yang Liu(刘东阳), Wei-Kang Zhao(赵伟康),Ming Zhang(张鸣), Kun Tang(汤琨), Shun-Ming Zhu(朱顺明), Jian-Dong Ye(叶建东),Rong Zhang(张荣), You-Dou Zheng(郑有炓), and Shu-Lin Gu(顾书林). Chin. Phys. B, 2023, 32(3): 038101.
[3] A novel monoclinic phase and electrically tunable magnetism of van der Waals layered magnet CrTe2
Qidi Ren(任启迪), Kang Lai(赖康), Jiahao Chen(陈家浩), Xiaoxiang Yu(余晓翔), and Jiayu Dai(戴佳钰). Chin. Phys. B, 2023, 32(2): 027201.
[4] Bismuth doping enhanced tunability of strain-controlled magnetic anisotropy in epitaxial Y3Fe5O12(111) films
Yunpeng Jia(贾云鹏), Zhengguo Liang(梁正国), Haolin Pan(潘昊霖), Qing Wang(王庆), Qiming Lv(吕崎鸣), Yifei Yan(严轶非), Feng Jin(金锋), Dazhi Hou(侯达之), Lingfei Wang(王凌飞), and Wenbin Wu(吴文彬). Chin. Phys. B, 2023, 32(2): 027501.
[5] Designing a P2-type cathode material with Li in both Na and transition metal layers for Na-ion batteries
Jianxiang Gao(高健翔), Kai Sun(孙凯), Hao Guo(郭浩), Zhengyao Li(李正耀), Jianlin Wang(王建林), Xiaobai Ma(马小柏), Xuedong Bai(白雪东), and Dongfeng Chen(陈东风). Chin. Phys. B, 2022, 31(9): 098201.
[6] Slight Co-doping tuned magnetic and electric properties on cubic BaFeO3 single crystal
Shijun Qin(覃湜俊), Bowen Zhou(周博文), Zhehong Liu(刘哲宏), Xubin Ye(叶旭斌), Xueqiang Zhang(张雪强), Zhao Pan(潘昭), and Youwen Long(龙有文). Chin. Phys. B, 2022, 31(9): 097503.
[7] High-quality CdS quantum dots sensitized ZnO nanotube array films for superior photoelectrochemical performance
Qian-Qian Gong(宫倩倩), Yun-Long Zhao(赵云龙), Qi Zhang(张奇), Chun-Yong Hu(胡春永), Teng-Fei Liu(刘腾飞), Hai-Feng Zhang(张海峰), Guang-Chao Yin(尹广超), and Mei-Ling Sun(孙美玲). Chin. Phys. B, 2022, 31(9): 098103.
[8] Broadband chirped InAs quantum-dot superluminescent diodes with a small spectral dip of 0.2 dB
Hong Wang(王虹), Zunren Lv(吕尊仁), Shuai Wang(汪帅), Haomiao Wang(王浩淼), Hongyu Chai(柴宏宇), Xiaoguang Yang(杨晓光), Lei Meng(孟磊), Chen Ji(吉晨), and Tao Yang(杨涛). Chin. Phys. B, 2022, 31(9): 098104.
[9] Improving efficiency of inverted perovskite solar cells via ethanolamine-doped PEDOT:PSS as hole transport layer
Zi-Jun Wang(王子君), Jia-Wen Li(李嘉文), Da-Yong Zhang(张大勇), Gen-Jie Yang(杨根杰), and Jun-Sheng Yu(于军胜). Chin. Phys. B, 2022, 31(8): 087802.
[10] Improved performance of MoS2 FET by in situ NH3 doping in ALD Al2O3 dielectric
Xiaoting Sun(孙小婷), Yadong Zhang(张亚东), Kunpeng Jia(贾昆鹏), Guoliang Tian(田国良), Jiahan Yu(余嘉晗), Jinjuan Xiang(项金娟), Ruixia Yang(杨瑞霞), Zhenhua Wu(吴振华), and Huaxiang Yin(殷华湘). Chin. Phys. B, 2022, 31(7): 077701.
[11] Surface electron doping induced double gap opening in Td-WTe2
Qi-Yuan Li(李启远), Yang-Yang Lv(吕洋洋), Yong-Jie Xu(徐永杰), Li Zhu(朱立), Wei-Min Zhao(赵伟民), Yanbin Chen(陈延彬), and Shao-Chun Li(李绍春). Chin. Phys. B, 2022, 31(6): 066802.
[12] Experimental observation of pseudogap in a modulation-doped Mott insulator: Sn/Si(111)-(√30×√30)R30°
Yan-Ling Xiong(熊艳翎), Jia-Qi Guan(关佳其), Rui-Feng Wang(汪瑞峰), Can-Li Song(宋灿立), Xu-Cun Ma(马旭村), and Qi-Kun Xue(薛其坤). Chin. Phys. B, 2022, 31(6): 067401.
[13] MOS-based model of four-transistor CMOS image sensor pixels for photoelectric simulation
Bing Zhang(张冰), Congzhen Hu(胡从振), Youze Xin(辛有泽), Yaoxin Li(李垚鑫), Zhuoqi Guo(郭卓奇), Zhongming Xue(薛仲明), Li Dong(董力), Shanzhe Yu(于善哲), Xiaofei Wang(王晓飞), Shuyu Lei(雷述宇), and Li Geng(耿莉). Chin. Phys. B, 2022, 31(5): 058503.
[14] Photoelectrochemical activity of ZnO:Ag/rGO photo-anodes synthesized by two-steps sol-gel method
D Ben Jemia, M Karyaoui, M A Wederni, A Bardaoui, M V Martinez-Huerta, M Amlouk, and R Chtourou. Chin. Phys. B, 2022, 31(5): 058201.
[15] Theoretical study on the improvement of the doping efficiency of Al in 4H-SiC by co-doping group-IVB elements
Yuanchao Huang(黄渊超), Rong Wang(王蓉), Yixiao Qian(钱怡潇), Yiqiang Zhang(张懿强), Deren Yang(杨德仁), and Xiaodong Pi(皮孝东). Chin. Phys. B, 2022, 31(4): 046104.
No Suggested Reading articles found!