Mo-4d charge responses of pure and n-doped MoS2 monolayer semiconductor

Abstract

Based on density functional plus dynamical mean-field theory we unveil the role played by electron–electron interactions and electron-doping within the Mo-$4d$ spectral functions of MoS${}_2$ monolayer semiconductor. We show that defect-free MoS${}_2$ monolayer is an ideal weakly correlated testing ground to explore orbital-selective charge responses and $n$-doping driven $d$-band metallicity with analog resistive memory and bipolar switching behavior all arising from orbital selectivity. We discuss the relevance of our orbital-selective results for monolayer MoS${}_2$ in the context of the current–voltage ($I-V$) characteristic of MoS${}_2$ memristors and atomristors for future neuromorphic computing.