First-Principles Investigations of Two-Sided Functionalised MoS2 Monolayer

Abstract

In this computational study, we investigate two-sided functionalised MoS2 with alkali metal atoms as donors and the organic acceptor molecule F4TCNQ as an acceptor. Characterisation of functionalised MoS2 involves first-principles calculations within the density functional theory (DFT) framework with a PBE+D3 scheme to investigate the electronic structure and quantify the charge transfer in the two-sided functionalised system in comparison to the one-sided functionalised counterpart. Within the two-sided functionalised systems, there is an increase in the overall charge on MoS2 as a result of stronger electron transfer from the donor to the monolayer, additionally controlled by the ability of the acceptor to receive electrons.