Tuning the atomic and electronic structures of mirror twin boundaries in molecular beam epitaxy grown MoSe2 monolayers via rhenium doping

Abstract Interplay between defects like mirror twin boundaries (MTBs) and dopants may provide additional opportunities for furthering the research on two-dimensional monolayer (ML) transition metal dichalcogenides. In this work, we successfully dope rhenium (Re) into molecular beam epitaxy grown ML MoSe 2 and confirm the formation of a new type of MTBs, named 4|4E-M (M represents metal, Mo/Re) according to the configuration. Data from statistic atomic resolution scanning transmission electron microscopy also reveals a preferable MTB enrichment of Re dopants, rather than intra-domain. In conjunction with density functional theory calculation results, we propose the possible routes for Re doping induced formation of 4|4E-M MTBs. Electronic structures of Re doped MTBs in ML MoSe 2 are also predicted theoretically and then preliminarily tested by scanning tunneling microscopy and spectroscopy.