The Electronic Structure and Formation Energies of Ni-doped CuAlO<sub>2</sub> by Density Functional Theory Calculation

doi:10.1088/0256-307X/31/3/037101

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 Ying^1**, 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

Cite this article:

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. Ni_Al is a shallow acceptor, while Ni_Cu 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

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