Tuning the electronic structure properties of MoS2 monolayers with carbon doping

Abstract

The structural and electronic properties of MoS₂ sheets doped with carbon line domains are theoretically investigated through density functional theory calculations. It is primarily studied how the system's electronic properties change when different domain levels are considered. These changes are also reflected in the geometry of the system, which acquires new properties when compared to the pristine structure. We predict, both qualitative and quantitatively, how the energy gap changes as a function of domain types. Strikingly, the band structure for the doped system shows semiconducting behavior with an indirect-bandgap, which is narrower than the one for bulk MoS₂. This is an important feature as far as gap tuning engineering is concerned. It has a profound impact on the applicability of these systems in electronic devices, where an indirect bandgap favors the quantum yield efficiency.