ReaxFF Molecular Dynamics Simulation and Experimental Validation of the Oxidation Mechanism of the C-Face of 6H-SiC Wafers under Different Hydroxyl Radical Concentrations

作者：Shi Chen, Jiayun Deng, Junjiang Zhou, Shun Li, Xianglin Mu, Xiaoning Wen, Zilei Bai, Jie Geng, Xueqin Pang · 发表于：Langmuir · 年份：2026 · DOI：10.1021/acs.langmuir.6c00634 · 被引用次数：2 · 研究领域：Silicon Carbide Semiconductor Technologies、Silicon and Solar Cell Technologies、Advanced ceramic materials synthesis

The oxidation behavior of the C-face of 6H-SiC wafers under varying hydroxyl radical ( • OH) concentrations was investigated through a combined approach of oxidation experiments and reactive force field molecular dynamics (ReaxFF-MD) simulations, aiming to provide theoretical and experimental support for the chemical mechanical polishing (CMP) and interface engineering optimization of 6H-SiC. The • OH concentrations generated under three distinct conditions (Electrochemical, Fenton, and Electro-Fenton reactions) were quantified, and oxidation experiments were performed on the C-face of 6H-SiC wafers. The resulting oxidation products were characterized using scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). Concurrently, to elucidate the oxidation mechanism of • OH on the C-face of 6H-SiC wafers, a ReaxFF-MD simulation was conducted on a 3 Å-roughened C-face model under • OH numbers of 90, 180, and 270. The experimental results show that • OH generation progressively increases across the Electrochemical, Fenton, and Electro-Fenton systems, leading to a gradual enhancement in the oxidation degree of the C-face of the 6H-SiC wafer. The surface oxidation layer evolves from sparse to dense, accompanied by a decrease in C content and an increase in O content, with the Electro-Fenton system exhibiting the most pronounced oxidation effect. The ReaxFF-MD results indicate that increasing the • OH concentration promotes continuous Si–C bond cleavage and prog...