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New Theory Tools for Modeling Growth of TMD Materials

2DCC Role: The 2DCC Theory/Simulation/Data facility has developed three different ReaxFF potentials for WSe2, MoSe2, and WS2 by training against extensive first-principles data on periodic and non-periodic systems. The 2DCC Experiment/Characterization facility has also provided data to validate the performance of the new potentials.

MoSe2 and WS2 force fields were also trained and will be made available to the 2D community. A new ReaxFF potential for TMD heterostructures (WxMo1-xSySe2-y where x=0–1, y=0,1,2) is under active development to enable simulations for the growth of in-plane and vertically stacked TMD heterostructures to understand how defects and grain boundaries impact nucleation, domain orientation, lateral growth and chalcogen/metal exchange.

J. Phys. Chem. C 2020, 124 (51), 28285–28297. DOI:10.1021/acs.jpcc.0c09155

Nadire Nayir, Yuanxi Wang, Danielle Hickey, Yanzhou Ji, Tanushree Choudhury, Nasim Alem, Joan Redwing, Long-Qing Chen, Vincent Crespi, Adri van Duin
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