AVS 63rd International Symposium & Exhibition
    2D Materials Focus Topic Monday Sessions
       Session 2D+MI-MoA

Paper 2D+MI-MoA5
New Computational Tool for Electron Localization: Application to Low-dimensional Monolayers of h-BN and MoS2

Monday, November 7, 2016, 3:00 pm, Room 103B

Session: Dopants, Defects and Interfaces in 2D Materials
Presenter: Chinedu Ekuma, NRC/NRL Postdoctoral Fellow
Authors: C.E. Ekuma, NRC/NRL Postdoctoral Fellow
V. Dobrosavljevic, Florida State University
D. Gunlycke, Naval Research Laboratory
Correspondent: Click to Email
Low-dimensional monolayer materials such as graphene, MoS2, and hexagonal BN (h-BN) exhibit electronic degrees of freedom that produce exotic properties, which can be fine-tuned to engineer new functionalities for diverse applications. However, the performance of device applications depends strongly on the defect morphology and the quality of the sample. Herein, we explore the role of vacancy and/or Hubbard-type interactions for a spin-1/2 system in monolayer MoS2 and h-BN. We utilize a first-principles many-body typical medium dynamical cluster formalism, which is an effective medium approach with an intrinsic order parameter for characterizing disordered and/or interacting electron systems even in the regime of insulator-metal quantum transition (IMQT). The focus is mainly on the distribution of the local density of states, which is a key fingerprint of the optoelectronic properties of disordered systems. Within our formalism, we predict an IMQT in both systems and show that IMQT in h-BN is due to a combination of electron interactions and defects. A sulfur vacancy concentration as low as 0.01% in MoS2 is shown to lead to an IMQT in agreement with experiments.