Design of novel hybrid 2D nanomaterials for optical, optoelectronic and micro-electro-mechanical systems applications

Abstract

Novel hybrid 2D class of ternary nanoheterostructures have been designed by mixing aluminium nitride (AlN), boron nitride (BN) with 2D graphene with the aim of designing innovative 2D nanoheterostructures for applications in electronics and other industries. The structural stability and electronic properties of these nanoheterostructures have been analysed using “first-principles based calculations done in the framework of density functional theory. Different structural patterns have been analysed to identify the most stable nanoheterostructures. It has been found to be more energetically favourable that the aluminium nitride and boron nitride atom chains occupy the positions of the carbon atoms in a clustered pattern in the nanoheterostructures. Carbon atom chains sandwiched between aluminium nitride and boron nitride chains of atoms is a preferred choice over isolated chains of BN, AlN and CC in the nanoheterostructures. The calculated band gaps of the novel nanoheterostructures are found to be 0.87, 0.43 and 0.65 ​eV respectively. These novel hybrid 2D nanoheterostructures are energetically favoured materials with both direct and indirect band gaps. They have potential applications in nanoscale semiconducting and optoelectronic devices, notably optical, optoelectronic and micro-electro-mechanical systems.