New Theory Tools For Modeling Growth Of TMD Materials

What Has Been Achieved:

A new ReaxFF potential for large-scale simulations of structural engineering and synthesis of Two-dimensional WSe2 has been made available to the 2D community

Importance of the Achievement:

This 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 much lower computational cost than density functional theory methods.

Unique Feature(s) of the MIP that Enabled this Achievement:

The MIP mission in serving the user community with computational tools that advance understanding of materials growth directly underpins and motivates this sustained effort on developing a suite of potentials for the 2D TMD system.

Publication:

Nayir, N.; Wang, Y.; Shabnam, S.; Hickey, D. R.; Miao, L.; Zhang, X.; Bachu, S.; Alem, N.; Redwing, J.; Crespi, V. H.; van Duin, A. C. T. Modeling for Structural Engineering and Synthesis of Two-Dimensional WSe2 Using a Newly Developed ReaxFF Reactive Force Field. J. Phys. Chem. C (2020),124 (51), 28285–28297. https://doi.org/10.1021/acs.jpcc.0c09155.

This work was supported by the National Science Foundation through the 2D Crystal Consortium − Materials Innovation Platform (2DCC-MIP) under the cooperative agreement DMR-1539916. D.R.H., S.B., and N.A. acknowledge support from the NSF CAREER program (DMR-1654107).