New Theory Tools for Modeling Growth of TMD Materials

Project Summary: The first ReaxFF force field developed for 2D-WSe2 provides the community with a highly efficient means that describe material growth, phase transitions, defect formation and migration and thus can provide valuable atomistic insights into experimental efforts on growth, phase, and defect engineering as a function of the local chemical environment. This potential can elucidate further the morphological evolution of monolayers in different environments in terms of loading conditions and defect concentrations/distributions. Interactions between vacancies and ripples in a 2D layers (“ripplocations”) suggest that vacancies could stabilize buckled structures by modulating the strain energy and possibly open a venue for sweeping out undesirable defects such as vacancies from 2D WSe2.