Tailoring the properties of two-dimensional systems by molecular adsorption and defect engineering: density functional theory studies

Abstract

From sending a rocket to space to our daily life usage, technology is everywhere. It is needless to say that we live in an age driven by technology. The demands posed by technological applications drive the search for new materials with novel properties. For example, the need for a material that shows high carrier mobility like graphene (an allotrope of carbon consisting of a single layer of atoms arranged in a two-dimensional honeycomb lattice), but simultaneously offers a sizeable band gap for applications in the semiconductor industry, has provided the motivation for the synthesis of black phosphorene (a single layer of black phosphorus, the most stable allotrope of phosphorus). 1;2 The success of graphene has accelerated the search for new two dimensional (2D) materials. This has led to the discovery of other new 2D materials such as germanene (a single layer of germanium atoms), 3 phosphorene, 1;4 hexagonal boron nitride (boron and nitrogen atoms arranged in a two-dimensional honeycomb lattice like graphene), 5 and van der Waals stacked heterostructures. 6;7