1203 Mechanics and Physics of 2D Crystalline Materials

Dibakar Datta, New Jersey Institute of Technology
Susanta Ghosh, Michigan Technological University
Hemant Kumar, University of Pennsylvania
Dequan Er, University of Pennsylvania
Kamalika Ghatak, New Jersey Institute of Technology
Atomically thin two-dimensional (2D) monolayers of graphene and other similar materials such as hexagonal-Boron Nitride (h-BN), Transition Metal Dichalcogenides (MoS2, MoSe2 etc) have attracted considerable research interest due to their appealing electrical, optical, electrochemical, and mechanical properties. Recent technological advancements in the isolation and transfer of different 2D materials without loss of material quality have led to a renewed interest in stacked/layered materials and heterostructures, which are formed when monolayers of different materials are brought together vertically or in the same plane. Compared to homogeneous monolayers, heterostructures contain many more degrees of freedom and thus can be ideal platforms for novel applications.

One key challenge in the realization of vertically/laterally integrated 2D layers is their synthesis with precisely controlled orientations. Understanding the role of defect/deformations on the desired physical properties is another challenge. At present, efforts in this area are mainly experimental. Large-throughput and nondestructive synthesis of the 2D heterostructure is still a challenge. Multiscale computational modeling has potential to make a substantial contribution in this field and help design efficient experimental methodologies.

This minisymposium is soliciting novel computational modeling of 2D crystalline materials (single and multiple layered) that provide an in-depth understanding of the interplay between physics, engineering, and materials science. The topics of this symposium include (but not limited to) the following:

(1) Continuum and Atomistic-Continuum Modeling for 2D materials; Phase Field modeling of epitaxial growth of 2D materials such as graphene or TMD on different substrates/2D materials; Modeling of complex process influenced by thermodynamics, kinetic, and growth parameters.
(2) Molecular Dynamic simulation of defects and elastic deformations, onset of mechanical instabilities, and fracture during nano fabrication; Modeling Interfacial properties of 2D materials (Van der Waals interactions and beyond).
(3) First Principle Modeling for electronic, optical and catalytic properties of 2D heterostructure; role of defects and deformations; effect of edge energy, edge force; interaction of nanomaterials with different substrates.
(4) Interaction of 2D materials with nanofluids such as water droplet and biomolecules (proteins and DNA).