Carbon monoxide sensor using co-doped graphene nanoribbon optimized with DFT

Abstract

In last few years, graphene nanoribbon based sensorshave challenging research significance due to large surface -to-volume ratio of graphene and also due to high sensitivity and fast response towards toxic gases[1].Carbon monoxide (CO) is one of the dangerousgas and released from factories and vehicle emissions[2].In the present research, Non-Equilibrium Green's function (NEGF) formalism and Density Functional Theory (DFT) are used to explore co-doped armchair graphene nanoribbons(ArGNRs) computationally to optimizefor their applications as gas sensors.Different geometries of ArGNRs have been considered viz. pristine ArGNR (Pr-ArGNR),Boron Phosphorus co-doped ArGNR(BP-ArGNR), Boron Nitrogen co-doped ArGNR (BN-ArGNR) and Aluminum Phosphorus co-doped ArGNR (AlP-ArGNR). The main aim of our work is to examine the adsorption energy, electronic properties in terms of density of states and band structures of various co-doped graphene nanoribbons by using first principle calculations. Our results conclude thatBP-ArGNR andAlP-ArGNR shows strong adsorption towards CO gas molecule as compared to pristine ArGNR and BN-ArGNR. It is further observed that boron phosphorus co-doped ArGNR shows high sensitivity towards CO gas molecule due to large band gap variation. Due to changes in optimized geometry and electronic properties of this system, Boron Phosphorous co-doped ArGNR is suggested as a promising sensor material for detection of Carbon monoxide gas