A DFT Based Approach for NO2 Sensing Using Vander Wall Hetero Monolayer

Abstract

In the present study, two-dimensional (2-D) pristine and distorted hexagonal Zig-Zag Boron Nitride nano-ribbon (h-BNNR) has been used as a gas sensing material to detect Nitrogen dioxide (NO2). Distorted structures such as Al-doped, P-doped, and Stone–Wales defected structures are considered here as an electro-sensing material. The First principle density functional theory (DFT) computations-based ab initio approach has been used to investigate the electrochemical properties of pristine and distorted h-ZBNNR in presence of NO2. Upon NO2 adsorption, the conduction band/valance band and energy gap of the ribbon are decreased significantly. An increase in the transmission of electrons has been observed in increasing the bias voltage. Extensive simulations using Quantum wise have been done to validate the efficacy of the proposed gas sensor.