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Effective P-type N-doped α-Ga2O3 from First-Principles Calculations

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Abstract

The realization of an effective p-type doping in Ga2O3 is crucial for both fundamental science and emerging applications. P-type doping in the β-Ga2O3 phase has been observed tremendously, whereas the researches of p-type features in the allotropy α-Ga2O3 phase are rare. In this work, we study p-type N-doped α-Ga2O3 by first-principles calculations with generalized gradient approximation (GGA) + U method. The N foreigner can easily substitute the O atom in α-Ga2O3 and acts as an effective shallow hole dopant with a modest acceptor ionization level of ~ 0.1 eV. Moreover, the N3−, N2+, and N3− are the predominant charge states, corresponding to one N impurity substitution of anion O, cation Ga, and the occupancy of the interstitial site in α-Ga2O3, respectively. N impurity leads to the optical transition from ultraviolet light to visible-infrared range in α-Ga2O3 as suggested by the dielectric function calculations, which can be ascribed to the transition from O 2p orbitals to N 2p orbitals or inter-band transition between the formed holes of N 2p impurity. Our work may provide theoretical guidance for designing p-type N-doped α-Ga2O3 materials and shed light on its application as potential optoelectronic devices.

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Data Availability

The data that support the findings of this study are available from the corresponding author upon reasonable request.

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Funding

This project was funded by the Scientific Research Projects of Hunan Provincial Department of Public Education (Grant No. 23B0752), the Talent Research Project for Hunan University of Science and Engineering (Grant No. 11102515006), the National Science Foundation of Fujian Province of China (Grant No.2022J01007), and the National Natural Science Foundation of China (Grant No. U22B20132).

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Authors and Affiliations

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

    H. Zeng

  2. College of Materials Science and Engineering, Hunan University, Changsha, 410082, China

    H. Zeng & C. Ma

  3. 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

    M. Wu

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H. Zeng performed the calculations; H. Zeng and M. Wu oversaw the project; H. Zeng and M. Wu engaged in thorough data analysis and discussion; H. Zeng provided assistance with methodology and software; H. Zeng and M. Wu evaluated the research findings; H. Zeng prepared the draft manuscript; M. Wu and C. Ma assisted with the revision of the manuscript. The published version of the manuscript has been read and approved by all authors.

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Zeng, H., Ma, C. & Wu, M. Effective P-type N-doped α-Ga2O3 from First-Principles Calculations. J Supercond Nov Magn (2024). https://doi.org/10.1007/s10948-024-06741-6

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