Two dimensional and layered functional materials: First-principles theoretical analysis

Abstract

With emergence of two-dimensional materials marked with the experimental isola tion of graphene by mechanical exfoliation of graphite in 2004 [2], the research field of 2-dimensional layered materials has witnessed a remarkable expansion with in tense activity. Graphene and other 2-dimensional materials, such as transition metal dichalcogenides (TMDCs), hexagonal boron nitride, phosphorene, etc. have received tremendous attention in the fields of material science, nano-electronics, photonics, and energy technologies. In the bulk form, these materials have layered structure consisting of few-atom-thick sheets stacked and held together by weak van der Waals forces which allow their isolation into single 2D-layer or sheets. The family of 2D layered materials exhibits metallic, insulating, semiconducting and superconducting properties [3–6,8–11,195], which make it possible to realize various electronic and optoelectronic devices, giving rise to many new device concepts and theories.