Cu掺杂ZnO稀磁半导体磁电性能影响的模拟计算

侯清玉; 许镇潮; 乌云; 赵二俊

doi:10.7498/aps.64.167201

摘要

在Cu重掺杂量摩尔数为0.02778–0.16667的范围内, 对ZnO掺杂体系磁电性能影响的第一性原理研究鲜见报道. 采用基于自旋密度泛函理论的平面波超软赝势方法, 用第一性原理计算了两种不同Cu单掺杂量Zn1-xCuxO (x=0.02778, 0.03125)超胞的能带结构分布和态密度分布. 结果表明, 掺杂体系是半金属化的稀磁半导体; Cu掺杂量越增加、相对自由空穴浓度越增加、空穴有效质量越减小、电子迁移率越减小、电子电导率越增加. 此结果利用电离能和Bohr半径进一步获得了证明, 计算结果与实验结果相符合. 在限定的掺杂量0.02778–0.0625 的条件下, Cu单掺杂量越增加、掺杂体系的体积越减小、总能量越升高、稳定性越下降、形成能越升高、掺杂越难. 在相同掺杂量、不同有序占位Cu双掺ZnO体系的条件下, 双掺杂Cu-Cu间距越增加, 掺杂体系磁矩先增加后减小; 当沿偏a轴或b轴方向Cu–O–Cu相近邻成键时, 掺杂体系会引起磁性猝灭; 当沿偏c轴方向Cu–O–Cu相近邻成键时, 掺杂体系居里温度能够达到室温以上的要求. 在限定的掺杂量0.0625–0.16667的条件下, 沿偏c轴方向Cu–O–Cu相近邻成键时, Cu 双掺杂量越增加, 掺杂体系总磁矩先增加后减小. 计算结果与实验结果变化趋势相符合.

关键词:

作者及机构信息

1.
内蒙古工业大学理学院, 呼和浩特 010051;

2.
内蒙古化工职业学院化学工程系, 呼和浩特 010071

基金项目: 国家自然科学基金(批准号: 61366008, 21261013)、教育部"春晖计划"和内蒙古自治区高等学校科学研究项目(批准号: NJZZ13099)资助的课题.

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施引文献

[1]	Lu J, Li Z, Yin G L, Ge M Y, He D N, Wang H 2014 J. Appl. Phys. 116 123102
[2]	Liu W J, Tang X D, Tang Z, Chu F H, Zeng T, Tang N Y 2014 J. Alloy. Compd. 615 740
[3]	Wu Z F, Cheng K, Zhang F, Guan R F, Wu X M, Zhuge L J 2014 J. Alloy. Compd. 615 521
[4]	Li W C, Zuo Y L, Liu X H, Wei Q Q, Zhou X Y, Yao D S 2015 Chin. Phys. B 24 047503
[5]	Drmosh Q A, Rao S G, Yamani Z H, Gondal M A 2013 Appl. Surf. Sci. 270 104
[6]	Muthukumaran S, Gopalakrishnan R 2012 Opt. Mater. 34 1946
[7]	Kim C O, Kim S, Oh H T, Choi S H, Shon Y, Lee S, Hwang H N, Hwang C C 2010 Physica B 405 4678
[8]	Nia B A, Shahrokhi M, Moradian R, Manouchehri I 2014 Eur. Phys. J. Appl. Phys. 67 20403
[9]	Wan Z Z, Wan X L, Liu J P, Wang Q B 2014 J. Supercond. Nov. Magn. 27 1945
[10]	ElAmiri A, Lassri H, Abid M, Hlil E K 2014 Bull. Mater. Sci. 37 805
[11]	Gong J J, Chen J P, Zhang F, Wu H, Qin M H, Zeng M, Gao X S, Liu J M 2015 Chin. Phys. B 24 037505
[12]	Wang F, Lin W, Wang L C, Ge Y M, Zhang X T, Lin H R, Huang W W, Huang J Q 2014 Acta Phys. Sin. 63 157502 (in Chinese) [王锋, 林闻, 王丽兹, 葛永明, 张小婷, 林海容, 黄伟伟, 黄俊钦 2014 物理学报 63 157502]
[13]	Pan F, Song C, Liu X J, Yang Y C, Zeng F 2008 Mater. Sci. Eng. R 62 1
[14]	Lee H J, Jeong S Y, Cho C R, Park C H 2002 Appl. Phys. Lett. 81 4020
[15]	Wei M, Braddon N, Zhi D, Midgley P A, Chen S K, Blamire M G, Driscoll J L M 2005 Appl. Phys. Lett. 86 072514
[16]	Ahn K S, Deutsch T, Yan Y, Jiang C S, Perkins C L, Turner J, Jassim M A 2007 J. Appl. Phys. 102 023517
[17]	Ando K, Saito H, Jin Z 2001 J. Appl. Phys. 89 7284
[18]	Wang X F, Xu J B, Cheung W Y, An J, Ke N 2007 Appl. Phys. Lett. 90 212502
[19]	Seehra M S, Dutta P, Singh V, Zhang Y, Wender I
[20]	Sudakar C, Padmanabhan K, Naik R, Lawes G, Kirby B J, Kumar S, Naik V M 2008 Appl. Phys. Lett. 93 042502
[21]	Tiwari A, Snure M, Kumar D, Abiade J T 2008 Appl. Phys. Lett. 92 062509
[22]	Anisimov V V, Zaanen J, Andersen K 1991 Phys. Rev. B: Condens. Matter 44 943
[23]	Sung N E, Kang S W, Shin H J, Lee H K, Lee I J
[24]	Tian Y, Li Y, He M, Putra I A, Peng H, Yao B, Wu T 2011 Appl. Phys. Lett. 98 162503
[25]	Narendra G L, Sreedhar B, Rao J L, Lakshman S V J 1991 J. Mater. Sci. 26 5342
[26]	Singhal S, Kaur J, Namgyal T, Sharma R 2012 Physica B 407 1223
[27]	Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 256404
[28]	Roth A P, Webb J B, Williams D F 1981 Solid State Commun. 39 1269
[29]	Pires R G, Dickstein R M, Titcomb S L 1990 Cryogenics 30 1064
[30]	Sato K, Dederichs P H, KatayamaY H 2003 Europhys. Lett. 61 403
[31]	Lin Q B, Li Q R, Zeng Y Z, Zhu Z Z 2006 Acta Phys. Sin. 55 873 (in Chinese) [林秋宝, 李仁全, 曾永志, 朱梓忠 2006 物理学报 55 873]
[32]	Ye L H, Freeman A J, Delley B
[33]	Gopal P, Spaldin N A 2006 Phys. Rev. B 74 094418
[34]	Buchholz D B, Chang R P H, Song J Y, Ketterson J B 2005 Appl. Phys. Lett. 87 082504
[35]	Pawar R C, Choi D H, Lee J S, Lee C S 2015 Mater. Chem. Phys. 151 167
[36]	Pickett W E, Moodera J S 2001 Phys. Today 54 39
[37]	Lu E K, Zhu B S, Luo J S 1998 Semiconductor Physics (Xi'an: Xi'an Jiaotong University Press) p103 (in Chinese) [刘恩科, 朱秉升, 罗晋生 1998 半导体物理(西安: 西安交通大学出版社)第103页]
[38]	Schleife A, Fuchs F, Furthmüller J 2006 J. Phys. Rev. B 73 245212
[39]	Erhart P, Albe K, Klein A 2006 Phys. Rev. B 73 205203
[40]	Zhou C, Kang J 2004 13th Proceedings of the International Conference on Semiconducting and Insulating Materials Beijing China, September 20-25, 2004 pp81-84

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