Session: 03-03-01: Applications of AI

Paper Number: 162003

162003 - Influence of Surface Structure on Graphene Formation via Thermal Decomposition of Silicon Carbide 

Numerous applications of silicon carbide (SiC) are critically dependent on the structural and thermodynamic properties of its surfaces and interfaces. Among these is the synthesis of graphene, a material with promising potential in electronic applications. However, synthesizing graphene involves complex thermo-mechanical processes, limiting its adoption. In recent years, the thermal decomposition of silicon carbide (SiC) has been increasingly explored as a method for graphene growth. The growth behavior of graphene from SiC strongly depends on its surface termination (carbon or silicon) and requires a good understanding of numerous surface reconstructions under varying environmental conditions. Our knowledge of graphene growth quality and mechanisms from different surface reconstructions and the associated surface kinetics is limited. Disparities exist between experimental and ab initio findings, e.g., the most favorable 3C-SiC(001) surface predicted via DFT is not observed experimentally. Our work attempts to reconcile these differences by bridging the gap between quantum and microscale studies with atomistic scale studies powered by machine-learned Ultra-Fast Force-Fields (UF³) trained on ab initio data. We investigate possible surface reconstructions using genetic algorithms and study their thermodynamic stability as a function of temperature and pressure. After obtaining an understanding of SiC surface thermodynamics, we aim to unravel the nuances of graphene formation via SiC thermal decomposition from different SiC surface reconstructions at spatial and temporal scales that are too challenging to capture via either experimental or ab initio approaches. Molecular dynamics simulations are performed to study the thermal decomposition of SiC and the resulting graphene formation from various surface structures and geometries, and the kinetics of graphene formation under various environmental conditions are studied. We present our findings and their implications with respect to greater graphene adoption.

Presenting Author: Salil Bavdekar Illinois State University

Presenting Author Biography: Dr. Bavdekar joined Illinois State University in 2024 as a founding assistant professor of Mechanical Engineering. His research in the interconnected fields of engineering mechanics and materials science focuses on understanding and manipulating the behavior of materials under extreme conditions, with applications in aerospace, defense, and energy technologies. He applies a combination of theoretical analyses, computational simulations, experimental investigations, and data-driven approaches to uncover the links between material chemistry, microstructure, mechanical properties, and engineering performance.