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

XU Ying; LI Fei; SHENG Wei; NIE Guo-Zheng; YUAN Ding-Wang

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

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The Electronic Structure and Formation Energies of Ni-doped CuAlO₂ by Density Functional Theory Calculation

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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Received Date: October 16, 2013

Revised Date: February 23, 2014

Published Date: February 27, 2014

Abstract

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.

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The Electronic Structure and Formation Energies of Ni-doped CuAlO₂ by Density Functional Theory Calculation

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The Electronic Structure and Formation Energies of Ni-doped CuAlO₂ by Density Functional Theory Calculation