摘要
Two-dimensional(2D)transition metal dichalcogenides(TMDCs)have attracted tremendous interest as functional materials due to their exceptionally diverse and tunable properties,especially in their edges.In addition to the conventional armchair and zigzag edges common to hexagonal 2D materials,more complex edge reconstructions can be realized through careful control over the synthesis conditions.However,the whole family of synthesizable,reconstructed edges remains poorly studied.Here,we develop a computational approach integrating ensemble-generation,force-relaxation,and electronic-structure calculations to systematically and efficiently discover additional reconstructed edges and screen their functional properties.
基金
This manuscript has been authored by UT-Battelle,LLC under Contract No.DE-AC05-00OR22725 with the U.S.Department of Energy.