Supporting Information: Atomistic-Scale Simulations of Graphene Growth on Silicon Carbide (Thermal Decomposition and CVD)

Supporting Information for atomistic-scale simulations of graphene formation on silicon carbide by thermal decomposition and chemical vapor deposition (CVD). The SI documents comparisons between ReaxFF and DFT, Si-removal-rate sensitivity on Si-terminated surfaces, and extensive snapshot series for ECM, TDM/CVDM model families, graphene defects and grain boundaries, and growth sequences on C-face versus Si-face SiC.

Summary¶

This PDF is Supporting Information for the Chemistry of Materials work on graphene growth on SiC (see companion article and any VOR-linked paper page in this wiki). It compiles ReaxFF versus DFT benchmarks (figures and tables), studies of Si removal rate on Si-terminated surfaces, and trajectory-style snapshots for multiple modeling setups (ECM, TDM, CVDM) including high-carbon-concentration models, C-face and Si-face growth, defects and grain boundaries, and captions for supplementary videos.

Methods¶

This file is Supporting Information for the Chemistry of Materials graphene-on-SiC study; the indexed opening is a table of contents listing figures and video captions, not a standalone simulation protocol. ReaxFF/DFT comparisons, Si removal sensitivity, and ECM/TDM/CVDM snapshot series are organized as Fig. S1–S14 and Videos S1–S3 (see normalized/extracts/ for the ToC text).

1 — MD application (atomistic dynamics). The parent publication describes reactive MD of graphene growth on SiC; this SI PDF does not reprint full LAMMPS-style run cards on its first pages. Engine — follow the version-of-record article for the MD code and ReaxFF call pattern; N/A to recover from the ToC page alone. System — SiC slab/surface models with carbon enrichment, graphene defects, and GB examples appear across Figs. S5–S14; atom counts and lateral cell vectors are in figure-level text in the full SI, not the one-page contents list. Boundaries — 3D periodic PBC slabs as in the parent work; N/A in the ToC. Ensemble — NVE/NVT-type segments as reported in the main text; N/A in the ToC. Timestep — sub-1 fs integration is standard for this ReaxFF line; list values from the main article. Duration — ps–ns production segments per panel are in the article/SI figure captions, not the extract. Thermostat/barostat — NVT-style thermal control for annealing paths where stated; NPT and hydrostatic pressure control — N/A unless a panel explicitly uses a barostat (check main text). Temperature — thermal decomposition and CVD sections span stated K ranges in the main paper. Electric field — N/A in the ToC. Shear / shock — N/A here. Long-range forces / QEq — use the parent’s ReaxFF + EEM description. Replica / enhanced sampling — N/A.

2 — Force-field training. The SI is not a parameter release note; Figs. S1–S3 and Table S1 give ReaxFF vs DFT checks tied to the article’s training/validation program—see the parent for QM reference data used in fitting.

3 — Static QM / DFT. DFT data enter through comparative figures/tables; functional and k-point settings for those references are in the main Methods/SI of the primary paper.

4 — SI / duplicate roles. Cite the VOR article and DOI for scientific claims; use this PDF for supplementary figure and media locators.

Findings¶

Outcomes and mechanisms (SI scope). The SI assembles ReaxFF/DFT benchmarks (S1–S3, T1), probes Si removal rate on Si-terminated surfaces (S4), and provides trajectory/snapshot support for ECM, TDM/CVDM paths, defect and GB morphology, and growth on C- vs Si-face SiC (S5–S14) plus Videos S1–S3. Comparisons are QM vs ReaxFF and inter-model (ECM vs TDM vs CVDM) in figure space. Sensitivity to reaction path and face termination is visible across the parallel figure series. Authored limitations of any force field for CVD kinetics live in the main discussion. Corpus note: this KB page is SI-only; numerical run parameters must be verified against the VOR PDFs, not the ToC snippet alone.

Limitations¶

Supporting information does not substitute for the main article text; boundary conditions, full parameter lists, and convergence settings for production runs should be taken from the primary article and its extended SI sections where available.

Relevance to group¶

Penn State–authored ReaxFF modeling of 2D carbon on SiC with explicit benchmarking to quantum data, consistent with the group’s reactive MD line on surfaces and wide-band-gap substrates.

Citations and evidence anchors¶

Prefer the parent Chem. Mater. DOI and main-text sections when citing scientific claims; use this file for SI figure/video locators.

This slug is an SI PDF; pair with the version-of-record article PDF or wiki page when available.