Interfaces of Mono-Elemental Nanostructures: Edges, Grain Boundaries, and Junctions
Doctor of Philosophy
Interfaces in nanomaterials come in many shapes and forms. Although only occupying a small fraction in volume, the interface has a major impact on the structure and properties of any nanomaterial. Edges – the interface between a material and its surrounding atmosphere – define the mechanical strength and electronic band structure of the material, as well as provides active sites for chemical reactions and growth. Grain boundaries – the interface separating two grains of the same material – change the geometrical landscape, resulting in different response under mechanical test. Junctions – the interface connecting two nanostructures – enable the construction of new 3D nanostructures that may be of theoretical and experimental interest. Employing state-of-the-art simulation methods, this thesis provides an in-depth theoretical and computational study on the interfaces of mono-elemental nanostructures. The product of this thesis may prove to be of considerable value, both to academic interest on the ever-growing field of nanomaterials, and to practical effort towards realizing their future device application.
Nanomaterials, two dimensional materials, graphene, phosphorene, interfaces, grain boundaries, edges, junctions, fracture, edge reconstruction, molecular dynamics, density functional theory, density functional tight binding