The Effects of Disorder on 2D Material Properties

Two dimensional materials, such as hexagonal boron nitride and transition metal dichalcogenides, are emerging platforms for quantum information science, where the controlled introduction of atom-like defects can be utilized for numerous applications. While the excitement surrounding these systems has grown, a great deal of work remains to be done in order to realize the full integration of 2D materials into quantum devices. In this talk, I present how recent advances in high precision atomic imaging can be leveraged with ab initio calculations to advance our ability to characterize material properties. Working with atomic coordinates of monolayer MoS2, we find that it possesses out of plane ripples on the order of 50 picometers, effectively hindering equilibration. The general disorder present in such nonzero temperature samples has substantial effects on the dynamics of the material and optical properties of engineered defects. I will show calculations that capture the effects of disorder and discuss how this presents a significant step forward in 2D material theory.