First-principles materials design for graphene-based sensor applications

Graphene is expected to be a promising sensor device material in future nanoelectronics due to its high carrier mobility and large surface-volume ratio. This chapter reviews the first-principles density-functional study that clarifies molecular adsorption effects on the atomic configurations, energetics, and electronic properties of graphene layers for designing possible gas sensor devices to detect environmental pollutants and toxic molecules. The selectivity of only polluting and/or toxic molecules in the air, the charge transfers induced by interactions between molecules and graphene, and the electrical conductivity of graphene are examined, and the possible electronic devices will be discussed for the realization of low power consuming sensor devices.