▎ 摘　　要

In the GO/MoSe2 semiconductor heterostructure, we have demonstrated a subtle control on the doping dynamics by modulating interlayer coupling through the combination of strain-reducing relative rotation of the constituting layers and variation of ligand type and concentration. By first-principles calculations incorporating spin-orbit coupling, we have investigated the impact of variable interlayer coupling in introducing noncollinear magnetic behavior in the heterostructure. The outcome of varying carrier type and their respective concentrations are investigated by static as well as time-dependent density functional calculations, which indicate the presence of optical anisotropy and time-dependent optical phenomena such as exciton quenching and band-gap renormalization. The performance of such heterostructures as channel material in devices with top and edge metal contacts is analyzed. Our self-consistent quantum transport calculations have evinced that the interface-induced variation in doping pattern is extrapolated only for devices with top contacts. The edge contact, although it exhibits a better transmission, is inefficient in sensing the ligand-induced doping modulation introduced via vertical interlayer charge transfer.