Exploring Defect Dynamics and Twin-Layer Interactions in SiC Crystals through Molecular Simulations

Abstract

Silicon carbide (SiC), a third-generation semiconductor material, is pivotal for applications in new energy vehicles, aerospace, and high-speed electronics, owing to its superior properties. This study delves into the twin-induced growth behaviors of SiC crystals through molecular dynamics simulations at temperatures ranging from 2700 to 3200 K. It focuses on the wurtzite and zinc blende SiC structures, revealing dynamic defect behavior during growth, including an initial rise and subsequent decrease in vacancies, with particular emphasis on prevalent defects within zinc blende twin layers. A significant finding is the direct correlation between temperature and growth rates across different SiC structures, highlighting temperature control as essential for optimizing crystal quality. Furthermore, this work contributes to the analysis of the interactions of twin layers and their impact on structural stability and defect formation in SiC crystals. The insights gained here have substantial implications for the semiconductor industry, potentially enhancing device performance by better controlling growth conditions and defect management in SiC-based electronic and optoelectronic devices.