Mo-4d Orbital Selectivity Induced by Disorder and Substrate–Film Interaction in Monolayer MoS2

Based on DFT+DMFT calculations, we explore the interplay between electron correlations, lattice disorder and substrate–film interaction on the Mo-4d spectra MoS2 monolayer. We show that MoS2 serves as an ideal testing ground for the exploration of weakly correlated phenomena with tunable semiconducting-to-metal phase transitions. We also show why our orbital-selective results in the dirty limit are important to understanding the emergence of substrate-induced localized in-gap states and the implication of it for future memristors for memory-based neuromorphic computing.