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arXiv · 2606.19653

Coordination-Sensitive Nanoscale Analysis of Defect-Driven Phase Transformation in Si-Doped (AlXGa1-X)2O3

Shaon Das·Jith Sarker·Christopher Chae·Lingyu Meng·Joel B. Varley·Hongping Zhao·Jinwoo Hwang·Baishakhi Mazumder
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Abstract

Defect-driven phase instability critically influences the structural reliability of ultrawide bandgap oxides, yet direct nanoscale metrics linking local chemistry to structural transformation remain limited. Here, we introduce a coordination-sensitive atom probe tomography framework that quantitatively resolves reductions in local cation coordination and links them directly to defect-driven phase transformation. Using Si-doped beta-(AlxGa1-x)2O3 heterostructures with controlled Al composition (6-17%) and doping levels (10^17-10^20 cm^-3), we show that gamma-phase inclusions emerge exclusively under the combined conditions of elevated Al content and heavy Si doping. Two-dimensional compositional mapping reveals pronounced lateral Al/Ga inhomogeneity in these regions, while nearest-neighbor and radial distribution analyses quantitatively resolve a significant reduction in first-shell Ga coordination, consistent with local cation deficiency. Correlative scanning transmission electron microscopy confirms that these coordination-depleted regions coincide spatially with gamma-phase inclusions. Density functional theory further supports this mechanism, demonstrating that Al incorporation reduces monoclinic lattice stability and, in conjunction with donor-induced vacancy formation, facilitates vacancy-mediated cation rearrangement and coordination collapse. Together, these results establish coordination loss as a measurable nanoscale signature directly linked to defect-driven phase instability. This framework provides a generalizable approach for probing defect-driven phase instability in doped and alloyed ultrawide bandgap semiconductors.

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Shaon Das, Jith Sarker, Christopher Chae, Lingyu Meng, Joel B. Varley, Hongping Zhao, Jinwoo Hwang, Baishakhi Mazumder. 2026-06-17. Coordination-Sensitive Nanoscale Analysis of Defect-Driven Phase Transformation in Si-Doped (AlXGa1-X)2O3. https://arxiv.org/abs/2606.19653

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