Defect properties of CuCrO2: A density functional theory calculation

doi:10.1088/1674-1056/21/8/087105

Abstract Using the first-principles methods, we study the formation energetics properties of intrinsic defects, and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO₂. Intrinsic defects, some typical acceptor-type, and donor-type extrinsic defects in their relevant charge state are considered. By systematically calculating the formation energies and transition energy, the results of calculation show that, V_{m Cu}, O_i, and O_{m Cu} are the relevant intrinsic defects in CuCrO₂; among these intrinsic defects, V_{m Cu} is the most efficient acceptor in CuCrO₂. It finds that all the donor-type extrinsic defects are difficult to induce n-conductivity in CuCrO₂ because of their deep transition energy level. For all the acceptor-type extrinsic defects, substituting Mg for Cr is the most prominent doping acceptor with relative shallow transition energy levels in CuCrO₂. Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO₂.

Keywords: first-principle defects formation energy

Received: 17 January 2012
Revised: 01 March 2012
Accepted manuscript online:

PACS:	71.55.-i	(Impurity and defect levels)
	61.72.J-	(Point defects and defect clusters)
	64.70.kg	(Semiconductors)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11147195), the Science Fund from the Guangxi Experiment Centre of Science and Technology (Grant No. LGZXKF201204), and the Science Plan Projects of the Education Department of Guangxi Zhuang Autonomous Region (Grant No. 200103YB102).

Corresponding Authors: Fang Zhi-Jie
E-mail: nnfang@semi.ac.cn

Cite this article:

Fang Zhi-Jie (方志杰), Zhu Ji-Zhen (朱基珍), Zhou Jiang (周江), Mo Man (莫曼) Defect properties of CuCrO₂: A density functional theory calculation 2012 Chin. Phys. B 21 087105

[1]	Lewis B G and Paine D C 2000 MRS Bull. 20 22
[2]	Wang Z G, Zhang Y, Wen Y H and Zhu Z Z 2010 Acta Phys. Sin. 59 2051 (in Chinese)
[3]	Wang B, Sun H Q, Guo Z Y and Gao X Q 2010 Acta Phys. Sin. 59 1212 (in Chinese)
[4]	Kawazoe H, Yasukawa M, Hyodo H, Kurita M, Yanagi H and Hosono H 1997 Nature 389 939
[5]	Zhang F C, Zhang W H, Dong J T and Zhang Z Y 2011 Acta Phys. Sin. 60 127503 (in Chinese)
[6]	Nie X, Wei S H and Zhang S B 2002 Phys. Rev. Lett. 88 066405
[7]	Yanagi H, Inoue S, Ueda K, Kawazoe H and Hosono H 2000 J. Appl. Phys. 88 4159
[8]	Yanagi H, Kawazoe H, Kudo A, Yasukawa M and Hosono H 2000 J. Electroceram. 4 427
[9]	Katayama Y H, Koyanagi T, Funashima H, Harima H and Yanase A 2003 Solid State Commun. 126 135
[10]	Koyanagi T, Harima H, Yanase A and Katayama Y H 2003 J. Phys. Chem. Solid 64 144
[11]	Fang Z J, Shi L J and Liu Y H 2008 Chin. Phys. B 17 4279
[12]	Ueda K, Hase T, Yanagi H, Kawazoe H, Hosono H, Ohta H, Orita M and Hirano M 2001 J. Appl. Phys. 89 1790
[13]	Da L, Fang X D, Deng Z H, Zhou S H and Tao R H 2007 J. Phys. D: Appl. Phys. 40 4910
[14]	Aronld T, Payne D J, Bourlange A, Hu J P and Egdell R G 2009 Phys. Rev. B 79 075102
[15]	Nagarajan R, Draeseke A D, Sleight A W and Tate J 2001 J. Appl. Phys. 89 8022
[16]	Blouchl P E 1994 Phys. Rev. B 50 17953
[17]	Kresse G and Joubert J 1999 Phys. Rev. B 59 1758
[18]	Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
[19]	Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
[20]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[21]	Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15
[22]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[23]	Pack J D and Monkhorst H J 1977 Phys. Rev. B 16 1748
[24]	Murnaghan F D and Natl P 1944 Acad. Sci. USA 30 244
[25]	Crottaz O, Kubel F and Schmid H 1996 J. Sod. Chem. 122 247
[26]	Zhang S B, Wei S H, Zunger A and Katayama Y H 1998 Phys. Rev. B 57 964
[27]	Mahapatra S and Shivashankar S 2003 Chem. Vap. Deposition 9 238

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