Ultrahigh Stability of O-Sublattice in β-Ga_2O_3
arxiv(2024)
摘要
Recently reported remarkably high radiation tolerance of
γ/β-Ga_2O_3 double-polymorphic structure brings this ultrawide
bandgap semiconductor to the frontiers of power electronics applications that
are able to operate in challenging environments. Understanding the mechanism of
radiation tolerance is crucial for further material modification and tailoring
of the desired properties. In this study, we employ machine-learning-enhanced
atomistic simulations to assess the stability of both the gallium (Ga) and
oxygen (O) sublattices under various levels of damage. Our study uncovers the
remarkable resilience and stability of the O-sublattice, attributing this
property to the strong tendency of recovery of the O defects, especially within
the stronger disordered regions. Interestingly, we observe the opposite
behavior of the Ga defects that display enhanced stability in the same regions
of increased disorder. Moreover, we observe that highly defective
β-Ga_2O_3 is able to transform into γ-Ga_2O_3 upon
annealing due to preserved lattice organization of the O-sublattice. This
result clearly manifests that the ultrahigh stability of the O-sublattice
provides the backbone for the exceptional radiation tolerance of the
γ/β double-polymorphic structure. These computational insights
closely align with experimental observations, opening avenues for further
exploration of polymorphism in Ga_2O_3 and potentially in analogous
polymorphic families spanning a broad range of diverse materials of complex
polymorphic nature.
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