Theoretical modeling of edge-controlled growth kinetics and structural engineering of 2D-MoSe2

Nadire Nayir, Yuanxi Wang, Yanzhou Ji, Tanushree H. Choudhury, Joan M. Redwing, Long Qing Chen, Vincent H. Crespi, Adri C.T. van Duin*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

We introduce the first reactive force field (ReaxFF) for Mo/Se/H interactions, which enables large-scale molecular dynamics simulations of the synthesis, processing, and characterization of 2D-MoSe2 and whose parameters are trained primarily on first-principles energetics data including both periodic and non-periodic calculations. This new potential elucidates the structural transition from metallic to semiconducting phases, the energetics of various defects, and the Se-vacancy migration barrier. A theoretical model developed based on this potential and the Wulff construction also describes an observed morphology evolution of 2D-MoSe2 domains during growth. Since controllable edge-mediated growth kinetics of 2D-MoSe2 are of great interest to the 2D community, we believe that this new ReaxFF potential trained against the edge formation energies of MoSe2 nanoribbons with different Se coverages will be a powerful complementary tool to experimental studies by simulating the edge-growth kinetics of 2D-MoSe2 at high speed and low cost.

Original languageEnglish
Article number115263
JournalMaterials Science and Engineering: B
Volume271
DOIs
Publication statusPublished - Sept 2021
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2021 Elsevier B.V.

Keywords

  • 2D-MoSe
  • DFT
  • Edge-growth
  • Molecular dynamics
  • Phase-, Defect-, and strain engineering
  • ReaxFF reactive force field
  • Transition metal dichalcogenides

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