Chin. Phys. Lett.  2014, Vol. 31 Issue (03): 037101    DOI: 10.1088/0256-307X/31/3/037101
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
The Electronic Structure and Formation Energies of Ni-doped CuAlO2 by Density Functional Theory Calculation
XU Ying1**, LI Fei2, SHENG Wei1, NIE Guo-Zheng1, YUAN Ding-Wang3
1School of Physics, Hunan University of Science and Technology, Xiangtan 411202
2Department of Education Science, Hunan First Normal University, Changsha 410205
3College of Materials Science and Engineering, Hunan University, Changsha 410082
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XU Ying, LI Fei, SHENG Wei et al  2014 Chin. Phys. Lett. 31 037101
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Abstract

The electronic structure and formation energies of Ni-doped CuAlO2 are calculated by first-principles calculations. Our results show that Ni is good for p-type doping in CuAlO2. When Ni is doped into CuAlO2, it prefers to substitute Al-site. NiAl is a shallow acceptor, while NiCu is a deep acceptor and its formation energy is high. Further electronic structure calculations show that strong hybridization happens between Ni-3d and O-2p states for Ni substituting Al-site, while localized Ni-3d states are found for Ni substituting Cu-site.

Received: 17 October 2013      Published: 28 February 2014
PACS:  71.20.Nr (Semiconductor compounds)  
  71.55.Ht (Other nonmetals)  
  72.80.Jc (Other crystalline inorganic semiconductors)  
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https://cpl.iphy.ac.cn/10.1088/0256-307X/31/3/037101       OR      https://cpl.iphy.ac.cn/Y2014/V31/I03/037101
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XU Ying
LI Fei
SHENG Wei
NIE Guo-Zheng
YUAN Ding-Wang

[1] Laskowski R et al 2009 Phys. Rev. B 79 165209
[2] Ueda K et al 2001 J. Appl. Phys. 89 1790
[3] Duan N et al 2000 Appl. Phys. Lett. 77 1325
[4] Nagarajan R et al 2001 J. Appl. Phys. 89 8022
[5] Kawazoe H et al 1997 Nature 389 939
[6] Granqvist C G 2007 Sol. Energy Mater. Sol. Cells 91 1529
[7] Thomas G 1997 Nature 389 907
[8] Godinho K G et al 2009 J. Phys. Chem. C 113 439
[9] Walsh A et al 2008 Phys. Rev. Lett. 100 167402
[10] Kohan A F et al 2000 Phys. Rev. B 61 15019
[11] Zhu Y et al 2012 Chin. Phys. Lett. 29 038103
[12] Pan J Q et al 2013 Mater. Lett. 96 31
[13] Lalic M V et al 2003 Solid State Commun. 125 175
[14] Kizaki H et al 2005 Jpn. J. Appl. Phys. 44 L1187
[15] Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[16] G Kresse and J Furthmüller 1996 Phys. Rev. B 54 11169
[17] Perdew J P et al 1992 Phys. Rev. B 46 6671
[18] Perdew J P et al 1996 Phys. Rev. Lett. 77 3865
[19] Scanlon D O et al 2010 J. Chem. Phys. 132 024707
[20] Scanlon D O et al 2009 Phys. Rev. B 79 035101
[21] Raebiger H et al 2007 Phys. Rev. B 76 045209
[22] Scanlon D O et al 2009 Phys. Rev. B 79 035101
[23] Sieberer M et al 2007 Phys. Rev. B 75 035203
[24] Ishiguro T et al 1981 J. Solid State Chem. 40 170
[25] Ingram B J et al 2001 Phys. Rev. B 64 155114
[26] Pellicer-Porres J et al 2006 Appl. Phys. Lett. 88 181904
[27] Van de Walle C G and Neugebauer J 2004 J. Appl. Phys. 95 3851

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