Modeling for structural engineering and synthesis of two-dimensional WSe2 using a newly developed Reaxff reactive force field

Adri C.T. van Duin, Nadire Nayir, Yuanxi Wang, Sharmin Shabnam, Danielle Reifsnyder Hicke, Leixin Miao, Xiaotian Zhang, Saiphaneendra Bachu, Nasim Alem, Joan Redwing, Vincent H. Crespi

Research output: Contribution to journalArticlepeer-review

20 Scopus citations


Atomistic simulation techniques have become an indispensable tool to acquire a fundamental understanding of growth and structural characteristics of two-dimensional (2D) materials of interest, thereby accelerating experimental research in the same field. A new ReaxFF reactive force field presented here is the first comprehensive empirical potential that is explicitly designed to capture the most prominent features of 2D WSe2 solid-phase chemistry, such as defect formation as a function of local geometry and chalcogen chemical potential, vacancy migration and phase transition, thus enabling cost-effective and reliable characterization of 2D WSe2 at large length scales and time scales much longer than what is accessible by first-principles theory. This potential, validated using extensive first-principles energetics data on both periodic and nonperiodic systems and experimental measurements, can accurately describe the mechanochemical coupling between monolayer deformations and vacancy energetics, providing valuable atomistic insights into the morphological evolution of a monolayer in different environments in terms of loading conditions and various concentrations and distributions of defects. Since understanding how growth is affected by the local chemical environment is vital to fabricating efficient and functional atomically thin 2D WSe2, the new ReaxFF description enables investigations of edge-controlled growth of single crystals of 2D WSe2 using reactive environments closely matching experimental conditions at a low computational cost.

Original languageEnglish (US)
Pages (from-to)28285-28297
Number of pages13
JournalJournal of Physical Chemistry C
Issue number51
StatePublished - Dec 24 2020

All Science Journal Classification (ASJC) codes

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


Dive into the research topics of 'Modeling for structural engineering and synthesis of two-dimensional WSe2 using a newly developed Reaxff reactive force field'. Together they form a unique fingerprint.

Cite this