Year: 2026
Type: preprint
Abstract: We present a systematic first-principles investigation of halide impurities (F and Cl) in Ga$_2$O$_3$ and Al$_2$O$_3$, considering both monoclinic and corundum phases. Our study of the structural properties, formation energies, and charge-state transition levels establishes the relative stability of different atomic configurations and charge states. We find that F and Cl on oxygen sites act as shallow donors in Ga$_2$O$_3$ in both the monoclinic and corundum phases. However, their behavior differs substantially as the band gap increases with greater Al compositions. Fluorine is prone to $DX$-center formation with increased Al composition, leading to self-compensation at 38% Al concentration in monoclinic (Al$_x$Ga$_{1-x}$)$_2$O$_3$ and 70% Al concentration in corundum (Al$_x$Ga$_{1-x}$)$_2$O$_3$. Chlorine is more resistant to $DX$-center formation: in monoclinic (Al$_x$Ga$_{1-x}$)$_2$O$_3$, Cl$_\mathrm{O}$ on the lowest-energy oxygen site shows an onset of $DX$ behavior at 50% alloy composition, while in corundum (Al$_x$Ga$_{1-x}$)$_2$O$_3$ this onset for Cl$_\mathrm{O}$ occurs only at Al concentrations as high as 84%. We also study F and Cl interstitials, finding that they act as compensating centers but also exhibit migration barriers that are low enough for them to be removed by post-growth annealing. Surprisingly, in both monoclinic and corundum Al$_2$O$_3$, Cl$_\mathrm{O}$ exhibits a relatively shallow transition level located at $\sim$0.48 eV below the conduction-band minimum, much shallower than F$_\mathrm{O}$ and other donor candidates. These remarkable results identify Cl as an unusually promising donor candidate in (Al$_x$Ga$_{1-x}$)$_2$O$_3$ alloys and even pure Al$_2$O$_3$, although high formation energies and compensation will render observation of true $n$-type conductivity in Al$_2$O$_3$ difficult.
Source: arXiv (Cornell University)
Language: English
Topic: Ga2O3 and related materials
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Funders: National Science Foundation, U.S. Department of Energy, National Energy Research Scientific Computing Center, China Scholarship Council, Office of Science, University of California, Santa Barbara, Materials Research Science and Engineering Center, Harvard University, Division of Materials Research, Office of Advanced Cyberinfrastructure, California NanoSystems Institute
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OpenAlex ID: W7204922576