Simulation of Graphene as a Potential CO Molecular Sensor Based on First-principles

Abstract

In order to realize the rapid, accurate and effective detection of CO characteristic gas in oil. Based on the first-principles, the conductivity changes of graphene and modified graphene after adsorbing CO were simulated. In this paper, the changes of density of states (DOS) and partial density of states (PDOS) of graphene film and modified graphene film after CO adsorption were studied with Castep module of Materials Studio software. The results show that when CO is adsorbed on the graphene film, the density of states and partial density of states will change, which means that the local charge density distribution of graphene will be changed, and so as the conductivity of graphene. This work provides an important theoretical basis for its application in MEMS based active gas sensors. The theoretical calculation results of adsorption characteristics are helpful to improve the gas sensitive mechanism of graphene.