Investigation and analysis of single layer phosphorene properties based on tight-binding and green's function formalism

Abstract

Black phosphorous is a layered semiconductor material which shows interesting electronic and optical properties. Few layer black phosphorous named as phosphorene is the new two-dimensional semiconductor material demonstrated in 2014. In this paper, we use tight-binding method to implement a matrix representation for single layer and multilayer phosphorene nanoribbon structures. By this approach, the Hamiltonian of the system is defined to ease study of the electronic and optical properties of these materials. Additionally, it is very helpful in studies of phenomena such as quantum transport in large-scale phosphorene field effect transistors. Then, we use the defined matrix representation to study the effect of modulated electric field on the electronic properties of armchair phosphorene nanoribbon structures. We have applied both constant and sine wave electric fields across the width and along the length of phosphorene nanoribbon with different number of atoms in its width. Then, the band gap energy and transmission through the material under electrical field are studied using the non-equilibrium Green's function formalism. Strength of electric field can change the band structure of phosphorene effectively which can be used to tune the band gap of material for particular applications.