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Theoretical modeling of edge-controlled growth kinetics and structural engineering of 2D-MoSe2 (publisher proof PDF)

Corpus note

papers/Nayir_MoSe2_MatSciEngB_2021_galley.pdf is a publisher proof/galley. The version-of-record page is 2021nayir-materials-sc-theoretical-modeling (Nayir_MoSe2_MatSciEngB_2021.pdf). See NON_PRIMARY_ARTICLE_PAPER_SLUGS.md.

Summary

MoSe₂ MOCVD and related CVD routes can yield triangular or hexagonal islands whose shapes reflect edge-energy anisotropy; connecting atomistic energies to mesoscale morphology is a central modeling goal. The Materials Science and Engineering B abstract text states that the reported ReaxFF for Mo/Se/H interactions is trained primarily on first-principles energetics for periodic and non-periodic data, captures the structural transition between metallic and semiconducting phases, reports defect energetics and selenium-vacancy migration barriers, and couples a Wulff-type model to observed morphology evolution of two-dimensional MoSe₂ domains during growth. The Materials Science and Engineering B article (DOI 10.1016/j.mseb.2021.115263) develops a ReaxFF description of Mo/Se/H chemistry informed by first-principles data, applies MD to defects, phase behavior, and Se-vacancy migration, and couples continuum Wulff-type constructions to edge energies to interpret 2D MoSe₂ domain morphologies during growth. This ingest tracks a galley PDF with potentially non-final figures and pagination; scientific narrative, methods detail, and bibliography should be taken from [[2021nayir-materials-sc-theoretical-modeling]].

Methods

This pdf_path is the Elsevier proof (Nayir_MoSe2_MatSciEngB_2021_galley.pdf). Citable DFT convergence, ReaxFF table text, LAMMPS (fs) timestep, K-listed NVT Nosé–Hoover-class thermostat settings, and Wulff inputs may differ in pagination or figure quality from the VOR—use 2021nayir-materials-sc-theoretical-modeling and the ScienceDirect VOR+SI for authoritative details.

Same work, summary only (see VOR for all numbers): a Mo/Se/H ReaxFF is trained on DFT data; ReaxFF molecular dynamics on defects and phases uses NVT PBC supercells with temperatures in K and ps–ns-scale equilibration/production as in the MSE B VOR; CVD furnace ~1 bar is a laboratory boundary (bar) outside the MD box for the reactor modeling discussed in the article, not automatically the same as an NPT barostat in every MD segment. Hydrostatic pressure in (bar) — N/A to re-key for this proof; see VOR for any NPT stanzas. N/A to re-type the ReaxFF / Wulff block from this galley; deferred to [[2021nayir-materials-sc-theoretical-modeling]].

MD/DFT line-by-line: N/A on this slug—open the VOR and SI via [[2021nayir-materials-sc-theoretical-modeling]].

Findings

Corpus / operator finding. The proof and VOR PDFs have different pdf_sha256; use the VOR page and file for bibliography, automation, and hash-keyed extracts. Scientific conclusions (ReaxFF fit, Wulff morphology trends, defect kinetics) are narrated on [[2021nayir-materials-sc-theoretical-modeling]]; N/A to re-figure from galley here.

Comparisons. N/A on this ingest — see VOR for experiment/DFT benchmarks.

Limitations

Growth kinetics coupling to Wulff shapes depends on supersaturation, temperature, and carrier gas details that appear in the full MSE B article; this proof ingest does not duplicate those tables. If you need parameter tables for the Mo/Se/H fit, open the journal SI attached to the VOR rather than relying on any proof copy. Proof files may show layout queries and low-resolution images. Citations should not use galley page numbers.

Confidence rationale: med—proof duplicate with delegated science.

Citations and evidence anchors

Elsevier ScienceDirect provides the version-of-record PDF, recommended citation snippet, and supplementary downloads for DOI 10.1016/j.mseb.2021.115263; use that portal when reconciling page numbers against any proof file in papers/.

Reader notes (navigation)

The MoSe₂ ReaxFF line also intersects MOCVD gas-phase modeling (2019xuan-journal-of-c-multi-scale-modeling) and WS₂ microscopy studies—cross-link those pages when curating 2DCC-related benchmarks.