Theoretical modeling of edge-controlled growth kinetics and structural engineering of 2D-MoSe2

We introduce the first reactive force field (ReaxFF) for Mo/Se/H interactions, which enables large-scale molecular dynamics simulations of the synthesis, processing, and characterization of 2D-MoSe2 and whose parameters are trained primarily on first-principles energetics data including both periodic and non-periodic calculations. This new potential elucidates the structural transition from metallic to semiconducting phases, the energetics of various defects, and the Se-vacancy migration barrier. A theoretical model developed based on this potential and the Wulff construction also describes an observed morphology evolution of 2D-MoSe2 domains during growth. Since controllable edge-mediated growth kinetics of 2D-MoSe2 are of great interest to the 2D community, we believe that this new ReaxFF potential trained against the edge formation energies of MoSe2 nanoribbons with different Se coverages will be a powerful complementary tool to experimental studies by simulating the edge-growth kinetics of 2D-MoSe2 at high speed and low cost.

Automated summary

The study introduces the first reactive force field (ReaxFF) for Mo/Se/H interactions, enabling large-scale molecular dynamics simulations of 2D-MoSe2. This potential elucidates characteristics such as structural transition, defect energetics, and vacancy migration, and a theoretical model based on it describes domain morphology evolution.