Theoretical modeling of edge-controlled growth kinetics and structural engineering of 2D-MoSe2
نویسندگان
چکیده
We introduce the first reactive force field (ReaxFF) for Mo/Se/H interactions, which enables large-scale molecular dynamics simulations of synthesis, processing, and characterization 2D-MoSe2 whose parameters are trained primarily on first-principles energetics data including both periodic non-periodic calculations. This new potential elucidates structural transition from metallic to semiconducting phases, various defects, Se-vacancy migration barrier. A theoretical model developed based this Wulff construction also describes an observed morphology evolution domains during growth. Since controllable edge-mediated growth kinetics great interest 2D community, we believe that ReaxFF against edge formation energies MoSe2 nanoribbons with different Se coverages will be a powerful complementary tool experimental studies by simulating edge-growth at high speed low cost.
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ژورنال
عنوان ژورنال: Materials Science And Engineering: B
سال: 2021
ISSN: ['0921-5107', '1873-4944']
DOI: https://doi.org/10.1016/j.mseb.2021.115263