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Published on: December 5, 2015
First-Principles Investigations of Two-Sided Functionalised MoS2 Monolayer
1Institut für Chemie und Biochemie, Freie Universität Berlin, Arnimallee 22, 14195 Berlin, Germany.
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.
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