Gas sensing potential of stacked graphene/h-BN structures: a DFT-based investigation

Martin Siebel, Pavel Rubin, Raivo Jaaniso

Using periodic DFT, we examined the adsorption of NO2, NH3, and O3 on the h-BN side of a graphene/h-BN heterostructure designed as a model gas sensor material. The h-BN overlayer s…