Project Description

Layered heterostructures represent a dynamic new field of research that has emerged from recent advances in producing single atomic layers of semi-metals (graphene), insulators (boron nitride) and semiconductors (transition metal dichalcogenides). Combining the properties of these layers opens almost unlimited possibilities for novel devices with desirable, tailor-made electronic, optical, magnetic, thermal and mechanical properties. The vast range of possible choices requires theoretical and computational guidance of experimental searches; experimental discovery can in turn inform, refine and constrain the theoretical predictions.

The proposed research will develop efficient and reliable strongly-linked multiscale methods for coupling several scales based on a rigorous mathematical basis. Specifically:

• The rigorous coupling of quantum to molecular mechanics will be achieved by properly taking into account the mathematics of aperiodic layered structures.
• The coupling of atomistic-to-continuum will be achieved by methods that can reach the length scales necessary to include long-range elastic effects while accurately resolving defect cores.
• New accelerated hybrid molecular simulation methods, specially tailored for the weakly interacting van der Waals heterostructures, will be developed that can reach the time scales necessary for synthesis and processing by CVD and MBE.
• The simulations will be linked to macro and electromagnetic modelling to understand the physics and bridge to experimental investigation.

The challenge of modeling layered heterostructures will promote the development of strongly-linked multiscale models capable of handling many other materials systems with varied applications, including composites, meta-atoms (atomically engineered structures), and bio-materials.

The project is funded by ARO-DOD for the period July 2014 – June 2019.

(Funded by ARO – DOD under Grant Award W911NF-14-1-0247)