A ReaxFF Force Field for 2D-WS2and Its Interaction with Sapphire

Nadire Nayir, Yun Kyung Shin, Yuanxi Wang, Mert Y. Sengul, Danielle Reifsnyder Hickey, Mikhail Chubarov, Tanushree H. Choudhury, Nasim Alem, Joan Redwing, Vincent H. Crespi, Adri C.T. Van Duin

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


We present a new ReaxFF reactive force field parameter set enabling large-scale computational synthesis and characterization of 2D-WS2, guided by an extensive quantum mechanical data set on both periodic and nonperiodic systems and validated against ADF-STEM experiments. This potential is designed to capture the most essential features of a WS2 thin film, such as the 2H → 1T displacive phase transition, S-vacancy migration, and the energetics of various point and line defects, e.g., ripplocations in a WS2 monolayer, thus enabling cost-effective simulations supporting phase and defect engineering of 2D-WS2. Additionally, the new ReaxFF description accurately describes the nucleation of a finite 1T phase on the 2H basal plane or edges, the rotational and translational grain boundaries, and the coupled effect of chemical potential and edge stability on the formation of S- and W-oriented grain boundaries. Because the epitaxial relationship between the substrate and 2D flakes plays a key role in controlling the growth direction and thus the crystal quality of a 2D film, this potential is trained further for the WS2/sapphire interface and therefore can provide valuable insights into the morphological changes observed in a coalesced WS2 grown film on sapphire.

Original languageEnglish (US)
Pages (from-to)17950-17961
Number of pages12
JournalJournal of Physical Chemistry C
Issue number32
StatePublished - Aug 19 2021

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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