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Materials 2019, 12(1), 196; https://doi.org/10.3390/ma12010196

Cu-Doped ZnO Electronic Structure and Optical Properties Studied by First-Principles Calculations and Experiments

1
School of Materials Science and Engineering, Henan University of Science and Technology, Luoyang 471023, China
2
Henan Collaborative Innovation Centre of Non-Ferrous Generic Technology, Luoyang 471023, China
3
Department of Mechanical Engineering, University of South Florida, Tampa, FL 33620, USA
*
Author to whom correspondence should be addressed.
Received: 8 November 2018 / Revised: 29 December 2018 / Accepted: 4 January 2019 / Published: 8 January 2019
(This article belongs to the Special Issue Advanced Thermoelectric Materials)
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Abstract

The band structure, the density of states and optical absorption properties of Cu-doped ZnO were studied by the first-principles generalized gradient approximation plane-wave pseudopotential method based on density functional theory. For the Zn1-xCuxO (x = 0, x = 0.0278, x = 0.0417) original structure, geometric optimization and energy calculations were performed and compared with experimental results. With increasing Cu concentration, the band gap of the Zn1-xCuxO decreased due to the shift of the conduction band. Since the impurity level was introduced after Cu doping, the conduction band was moved downwards. Additionally, it was shown that the insertion of a Cu atom leads to a red shift of the optical absorption edge, which was consistent with the experimental results. View Full-Text
Keywords: Cu doped ZnO; first-principles calculations; electronic structure; absorption spectrum Cu doped ZnO; first-principles calculations; electronic structure; absorption spectrum
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Ma, Z.; Ren, F.; Ming, X.; Long, Y.; Volinsky, A.A. Cu-Doped ZnO Electronic Structure and Optical Properties Studied by First-Principles Calculations and Experiments. Materials 2019, 12, 196.

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