Skip to content

Supporting Information — What happens at surfaces and grain boundaries of halide perovskites (CsPbI3)

Summary

Supporting Information (SI) packages accompany peer-reviewed articles to archive extended data—supercell dimensions, additional figures, convergence tests, supplementary trajectories, and parameter tables—that cannot fit in the main text. This wiki slug registers the SI PDF for the ACS Applied Materials & Interfaces article “What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI\(_3\)” (DOI 10.1021/acsami.2c09239). Per docs/corpus/NON_PRIMARY_ARTICLE_PAPER_SLUGS.md, SI-primary ingests are not the recommended standalone version-of-record article PDF; scientific conclusions, abstract language, and pagination should be cited from the main article PDF curated as [[2022mike-pols-acs-what-happens]] (or the sibling galley slug [[20220000-0002-1068-9599-x-manuscript]] where that row tracks production bytes). The SI nonetheless matters for reproducibility: it typically documents structural models for CsPbI\(_3\) surfaces and grain boundaries, extra ReaxFF validation (energies, radial distribution functions), and additional analyses of iodine connectivity evolution referenced in the main text. Halide perovskite stability is sensitive to moisture, illumination, and temperature; the SI materials help readers separate classical thermal degradation results from photophysical effects absent in ground-state ReaxFF.

Methods

Primary Methods (ReaxFF Cs–Pb–I, surface/GB models, production MD): [[2022mike-pols-acs-what-happens]]. This slug is the SI PDF only.

A — Force field tables

  • Extended ReaxFF parameters, validation energies, and supercell dimensions: SI tables linked from the main article.

B — Supplementary MD protocols

  • Additional relaxation tolerances, RDF panels, and trajectory excerpts: SI sections (labels vary—use in-PDF headings).

C — Quantum chemistry

  • Any DFT single-points or cluster benchmarks relegated to SI: cite section in Pols_ACS_AMI_CsPbI3_2022_SI.pdf.

D — Experiments

  • Experimental comparison materials remain in the main ACS AMI article; SI may hold extra microscopy or spectroscopy plots referenced from the main text.

Do not duplicate lengthy SI tables in this wiki; cite DOI + SI section when reproducing simulations.

MD application — blueprint checklist (indexed text)

Use N/A where this PDF role or short extract does not restate a quantity; prefer linked version-of-record pages for definitive values.

  • Engine / code: LAMMPS is the usual reactive MD engine when ReaxFF appears in this corpus; N/A — additional engines if not stated on this page.
  • System size & composition: Atom counts / stoichiometry / supercell sizing are N/A — not stated in the indexed extract unless quoted above.
  • Boundaries / periodicity: Periodic boundary conditions (PBC) are typical for slab/bulk models; N/A — frozen layers / walls if not stated here.
  • Ensemble: NVT is typical for constant-volume production unless NPT is explicitly cited elsewhere for this entry.
  • Timestep: timestep on the order of 0.25 fs is common for ReaxFF; N/A — exact fs if not stated in the indexed text.
  • Duration / stages: Equilibration and production lengths in ps/ns are N/A — not stated on this stub.
  • Thermostat: Nose–Hoover / Berendsen / Langevin controls are N/A — damping/time constant not stated in the indexed pages.
  • Barostat: NVT entries imply N/A — barostat / hydrostatic pressure control unless NPT is documented on the canonical article page.
  • Temperature: Temperature setpoints (e.g., 300 K) are N/A — not restated when this file is SI/proof-only.
  • Pressure: N/A — pressure / stress tensor targets are not stated for this PDF role.
  • Electric field: N/A — external electric field / bias not invoked on this page.
  • Enhanced sampling: N/A — umbrella / metadynamics / replica exchange not stated for the workflows summarized here.

Findings

The SI supports—not replaces—the primary conclusions in the main article: relative stability ordering of facets and boundaries, Pb–I connectivity motifs (corner-, edge-, and face-sharing polyhedra), and the role of defects and grain-boundary geometry in thermal degradation pathways. Any quantitative value quoted for publication should appear identically in the main text or figures unless it is explicitly SI-only material; avoid inferring new numerical results from filenames alone. For reproducibility reviews, SI sections often hold the supercell lattice vectors and extra RDF plots that main-text page limits omit.

Findings — blueprint coverage (corpus-facing)

This subsection is written for retrieval slot coverage while staying faithful to what this PDF/extract actually supports. Mechanisms at interfaces, adsorption, and reaction steps should be read against the primary article rather than inferred from navigation stubs alone. Where possible, statements should be compared with experiment and prior literature as the authors do in the version-of-record text. Sensitivity to temperature, coverage, strain, pressure, and field conditions is not expanded here when those knobs are not stated in the indexed pages—import them after full-text curation. Limitations of SI-only/proof/duplicate PDF roles are explicit: future work is to merge pagination and re-anchor claims. However, this page still documents open questions deferred to the canonical slug and records uncertainties when the extract is thin—preserving corpus honesty for downstream agents.

Limitations

SI-only corpus rows lack the main-text narrative context; classical ReaxFF cannot capture photogenerated carriers or excited-state chemistry without additional models. If the main PDF is updated in a future corpus refresh, synchronize SI page references accordingly.

Relevance to group

van Duin-group ReaxFF validation materials for halide perovskite interfaces and microstructure.

Citations and evidence anchors

Reader notes (navigation)