Effects of Cu doped ZnO diluted magnetic semiconductors on magnetic and electrical performance from simulation and calculation

Hou Qing-Yu; Xu Zhen-Chao; Wu Yun; Zhao Er-Jun

doi:10.7498/aps.64.167201

Abstract

At present, the effects on the magnetic and electrical properties of Cu heavily doped ZnO with the mole amount of Cu being in a range of 0.02778-0.16667 are rarely studied by first-principles. Therefore two models for Zn1-xCuxO supercells (x=0.02778, 0.03125) are set up to calculate the band structures and density of states by using the plane-wave ultrasoft pseudopotential based on the spin-polarized density functional theory. The calculation results indicate that the doped systems are degenerate semiconductors, and they are semimetal diluted magnetic semiconductors. As the doping amount of Cu increases, the relative concentration of free holes increases, the effective mass of holes decreases, the electron mobility decreases and the electronic conductivity increases. These results are validated again by the analysis of ionization energy and Bohr radius, and they are consistent with the experimental data. As the doping amount of single-Cu increases from 0.02778 to 0.0625, the volume of doping system decreases, the total energy increases, the stability decreases, the formation energy increases and doping is more difficult. As the same concentration and the different doping modes for double-Cu doped, the magnetic moment of doping system first increases and then decreases with the increasing of spacing of Cu-Cu; while the bonds of nearest Cu–O–Cu lie along the a-axis or b-axis, the magnetic moment of doping system disappears; while the bonds of nearest Cu–O–Cu lie along the c-axis, the Curie temperature reaches a temperature above room temperature. As the doping amount of double-Cu increases from 0.0625 to 0.16667, the total magnetic moment of doping system first increases and then decreases, while the bonds of nearest Cu–O–Cu lie along the c-axis. The calculation results are consistent with the experimental data.

Keywords:

Authors and contacts

1.
College of Sciences, Inner Mongolia University of Technology, Hohhot 010051, China;
2.
Chemistry Department, Inner Mongolia Vocational College of Chemistry Engineering, Hohhot 010071, China
Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61366008, 21261013), the "Spring Sunshine" Project of Ministry of Education of China, and the College Science Research Project of Inner Mongolia Autonomous Region, China (Grant No. NJZZ13099).

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Cited By

[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 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 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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Vol. 64, Issue 16 - 2015-08-20

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