First-principles theoretical investigation of graphene layers for sensor applications

Abstract

Graphene is expected to be a potential device material for sensor applications due to its high charge mobility and high sensitivity to adsorbates. This article reviews the first-principles density-functional study that clarifies gas adsorption effects on graphene layers doped with boron and nitrogen atoms. We show adsorption effects of not only common gas molecules but also environmentally polluting or toxic gas molecules on stabilities and structural properties of graphene layers and carbon nanotubes. We also show physical properties induced by the adsorption of the gas molecules and discuss the possibility to detect these gas molecules.