https://doi.org/10.1140/epjb/s10051-026-01203-5
Research - Condensed Matter
Electronic structure and optical properties of Y-doped, Yb-doped, and Y–Yb Co-doped AlN: a first-principles study
1
Department Key Laboratory of Advanced Manufacturing and Automation Technology, Education Department of Guangxi Zhuang Autonomous Region, Guilin University of Technology, 541006, Guilin, China
2
College of Mechanical and Control Engineering, Guilin University of Technology, 541006, Guilin, Guangxi, China
a
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Received:
22
March
2026
Accepted:
4
June
2026
Published online:
26
June
2026
Abstract
Rare-earth-doped AlN is a promising material system for optoelectronic applications. In this work, first-principles calculations based on density functional theory are employed to investigate the electronic structures and optical properties of intrinsic AlN, Y-doped AlN, Yb-doped AlN, and AlN co-doped with Y and Yb. The effects of doping on lattice distortion, band-structure evolution, density of states, dielectric response, optical conductivity, absorption, and reflectivity are systematically analyzed. The results show that Y and Yb doping induces lattice expansion in AlN, and the expansion becomes more pronounced with increasing doping concentration. Doping also reduces the band gap, with the AlN: Y₂–Yb₂ model showing the smallest gap among the studied structures. The density-of-states results indicate that dopant-related states contribute near the Fermi level and modify the orbital distribution of the system. In addition, doping increases the static dielectric constant and shifts the low-energy optical response toward lower photon energies. Overall, Y and Yb doping alters the electronic structure and optical response of AlN under the present computational framework. These findings provide a theoretical basis for understanding rare-earth-doping effects on the electronic and optical properties of AlN.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2026
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.
