Abstract
We introducethe firstreactive force field (ReaxFF) for Mo/Se/H interactions, which enables large-scale molecular dynamics simulations of the synthesis, processing, and characterization of 2D-MoSe2and whose parameters are trained primarily on first-principles energetics data includingboth periodic and non-periodic calculations. This new potential elucidates thestructural transition frommetallic to semiconducting phases, the energetics of variousdefects, and the Se-vacancy migration barrier.A theoretical model developed based on this potential and the Wulff constructionalso describes an observed morphology evolution of 2D-MoSe2domains during growth.Since controllable edge-mediated growth kinetics of 2D-MoSe2are of great interest to the 2D community, we believe that this new ReaxFF potentialtrained against the edge formation energies of MoSe2nanoribbons with different Se coverageswill be a powerful complementary tool to experimental studies by simulating the edge-growth kinetics of 2D-MoSe2at high speed and low cost.
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