ReaxFF MD simulations of graphitization of intact and O,N-doped amorphous carbon

作者：Yiru Bian, Wentao Zhang, Tao Wu, Dongqi Wang · 发表于：Physical Chemistry Chemical Physics · 年份：2025 · DOI：10.1039/d5cp00860c · 被引用次数：2 · 研究领域：Semiconductor materials and devices、Advancements in Battery Materials、Semiconductor materials and interfaces

hybrid carbon content, ring structure distribution, radial distribution function (RDF), and coordination number. The results demonstrated that the annealing temperatures range of 3500-4000 K and the heteroatom doping ratios of 0.3% oxygen and 5% nitrogen can significantly promote the graphitization of amorphous carbon, and higher temperature disrupted the layered structure. Meanwhile, the higher presence of O/N in the system during the graphitization of amorphous carbon did not guarantee their rich doping. This study contributes to a molecular level of understanding of how heteroatom doping influences the graphitization behavior of amorphous carbon and provides insight into the proper control of temperature and the presence of doping sources in order to manipulate the morphology of the carbon materials.