Effects of Cu, Zn Doping on the Structural, Electronic, and Optical Properties of α-Ga2O3: First-Principles Calculations

Author:

Zeng Hui1ORCID,Wu Meng2,Cheng Meijuan3,Lin Qiubao3

Affiliation:

1. College of Science, Hunan University of Science and Engineering, Yongzhou 425199, China

2. Fujian Provincial Key Laboratory of Semiconductors and Applications, Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient Devices, Department of Physics, Xiamen University, Xiamen 361005, China

3. College of Science, Jimei University, Xiamen 361021, China

Abstract

The intrinsic n-type conduction in Gallium oxides (Ga2O3) seriously hinders its potential optoelectronic applications. Pursuing p-type conductivity is of longstanding research interest for Ga2O3, where the Cu- and Zn-dopants serve as promising candidates in monoclinic β-Ga2O3. However, the theoretical band structure calculations of Cu- and Zn-doped in the allotrope α-Ga2O3 phase are rare, which is of focus in the present study based on first-principles density functional theory calculations with the Perdew–Burke–Ernzerhof functional under the generalized gradient approximation. Our results unfold the predominant Cu1+ and Zn2+ oxidation states as well as the type and locations of impurity bands that promote the p-type conductivity therein. Furthermore, the optical calculations of absorption coefficients demonstrate that foreign Cu and Zn dopants induce the migration of ultraviolet light to the visible–infrared region, which can be associated with the induced impurity 3d orbitals of Cu- and Zn-doped α-Ga2O3 near the Fermi level observed from electronic structure. Our work may provide theoretical guidance for designing p-type conductivity and innovative α-Ga2O3-based optoelectronic devices.

Funder

National Natural Science Foundation of China

talent research project for Hunan University of Science and Engineering

Fundamental Research Funds for Central Universities

Publisher

MDPI AG

Subject

General Materials Science

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