Towards predictive atomistic simulations of SiC crystal growth

TL;DR

This paper introduces a calibrated MD simulation method using MEAD for realistic SiC crystal growth modeling, overcoming previous fast deposition limitations and enabling detailed surface analysis.

Contribution

The study applies the MEAD method to SiC growth, demonstrating stable step-flow growth simulation and detailed surface property evaluation, advancing high-fidelity crystal growth modeling.

Findings

Successfully simulated stable step-flow growth of SiC

Evaluated dislocations, surface roughness, and atom mobility

Calibrated methodology improves realism of MD simulations

Abstract

Simulations of SiC crystal growth using molecular dynamics (MD) have become popular in recent years. They, however, simulate very fast deposition rates, to reduce computational costs. Therefore, they are more akin to surface sputtering, leading to abnormal growth effects, including thick amorphous layers and large defect densities. A recently developed method, called the minimum energy atomic deposition (MEAD), tries to overcome this problem by depositing the atoms directly at the minimum energy positions, increasing the time scale. We apply the MEAD method to simulate SiC crystal growth on stepped C-terminated 4H substrates with 4{\deg} and 8{\deg} off-cut angle. We explore relevant calculations settings, such as amount of equilibration steps between depositions and influence of simulation cell sizes and bench mark different interatomic potentials. The carefully calibrated methodology is able to replicate the stable step-flow growth, which was so far not possible using conventional MD simulations. Furthermore, the simulated crystals are evaluated in terms of their dislocations, surface roughness and atom mobility. Our methodology paves the way for future high fidelity investigations of surface phenomena in crystal growth.