Phase engineering of MoS2 through GaN/AlN substrate coupling and electron doping

Abstract

The polymorphism of two dimensional MoS₂ promises new possibilities for nanoelectronics. The realization of those possibilities necessitates techniques to enable flexible and controllable phase engineering of MoS₂. In the present study, based on first-principles calculations, a new and flexible route to engineer the phase stability of MoS₂ by interfacing it with a GaN or AlN substrate is reported. Depending on the surface termination of the underlying substrate, MoS₂ may exhibit either the 2H or 1T′ (1T′′) phase. The interface coupling between MoS₂ and the substrate also affects the phase transition kinetics. In addition, electron doping can act as another means to influence MoS₂–substrate interactions and enable further phase engineering of MoS₂. The present findings contribute to new knowledge towards phase engineering of MoS₂ and the design of hybrid nanodevices comprising both 2D and 3D optoelectronic materials.