https://doi.org/10.1140/epjs/s11734-024-01458-y
Review
Progress in first-principles studies on doped semiconductor diamond
1
Laboratory of Solid-State Optoelectronic Information Technology, Institute of Semiconductors, Chinese Academy of Sciences, 100083, Beijing, China
2
Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, 100049, Beijing, China
Received:
28
August
2024
Accepted:
18
December
2024
Published online:
13
January
2025
As an ultra-wide bandgap semiconductor, diamond possesses many excellent properties, making it a highly promising material for applications in high-frequency, high-power, and deep-ultraviolet semiconductor devices. Achieving efficient p-type and n-type doping is a fundamental requirement for the fabrication of diamond-based semiconductor devices. Currently, the mainstream doping elements are boron (p-type) and phosphorus (n-type). However, both elements introduce relatively deep impurity levels at room temperature, which hinders further applications. With the advancement of first-principles calculations and high-performance computing using supercomputers and computing clusters, it has become feasible to theoretically predict the doping properties of diamond. This paper primarily focuses on the progress in theoretical research on p-type and n-type doping in diamond based on first-principles methods, covering both single-element doping and co-doping with multiple elements. In addition, it summarizes the challenges in this field and provides an outlook on future research.
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© The Author(s), under exclusive licence to EDP Sciences, Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.