Machine-Learning-Based Interatomic Potentials for Group IIB to VIA Semiconductors: Towards a Universal Model (2311.11305v4)

Abstract: Rapid advancements in machine-learning methods have led to the emergence of machine-learning-based interatomic potentials as a new cutting-edge tool for simulating large systems with ab initio accuracy. Still, the community awaits universal inter-atomic models that can be applied to a wide range of materials without tuning neural network parameters. We develop a unified deep-learning inter-atomic potential (the DPA-Semi model) for 19 semiconductors ranging from group IIB to VIA, including Si, Ge, SiC, BAs, BN, AlN, AlP, AlAs, InP, InAs, InSb, GaN, GaP, GaAs, CdTe, InTe, CdSe, ZnS, and CdS. In addition, independent deep potential models for each semiconductor are prepared for detailed comparison. The training data are obtained by performing density functional theory calculations with numerical atomic orbitals basis sets to reduce the computational costs. We systematically compare various properties of the solid and liquid phases of semiconductors between different machine-learning models. We conclude that the DPA-Semi model achieves GGA exchange-correlation functional quality accuracy and can be regarded as a pre-trained model towards a universal model to study group IIB to VIA semiconductors.