Complex Ga2O3 polymorphs explored by accurate and general-purpose machine-learning interatomic potentials

Abstract Ga 2 O 3 is a wide-band gap semiconductor of emergent importance for applications in electronics and optoelectronics. However, vital information of the properties of complex coexisting Ga 2 O 3 polymorphs and low-symmetry disordered structures is missing. We develop two types of machine-learning Gaussian approximation potentials (ML-GAPs) for Ga 2 O 3 with high accuracy for β / κ / α / δ / γ polymorphs and generality for disordered stoichiometric structures. We release two versions of interatomic potentials in parallel, namely soapGAP and tabGAP, for high accuracy and exceeding speedup, respectively. Both potentials can reproduce the structural properties of all the five polymorphs in an exceptional agreement with ab initio results, meanwhile boost the computational efficiency with 5 × 10 2 and 2 × 10 5 computing speed increases compared to density functional theory, respectively. Moreover, the Ga 2 O 3 liquid-solid phase transition proceeds in three different stages. This experimentally unrevealed complex dynamics can be understood in terms of distinctly different mobilities of O and Ga sublattices in the interfacial layer.