Tuning the opto-electronic properties of MoS2 layer using charge transfer interactions: effect of different donor molecules

Abstract

We have performed density functional theory calculations to study the effect of adsorption of a set of organic electron donor molecules on single layer MoS2 to find the optimum condition to tune the charge transfer, as well as to find how it changes the electronic properties of single layer MoS2. We have performed our calculations for three sets of organic Lewis bases. We have found that all the molecules are physisorbed on MoS2. Our calculations show that the charge transfer from the molecules to the MoS2 layer is highly dependent upon the inductive effect and HOMO–LUMO gap of the molecules. Furthermore, we show that the charge transfer interaction tunes the electronic and optical property of MoS2 to a significant amount: for example, the band-gap of the system can be changed from 1.8 eV to even a low value of 0.2 eV, making it interesting for different optoelectronic device applications.