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

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.