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By using first-principles calculations, the electronic structure of planarand strained in-plane graphene/silicene heterostructure is studied. Theheterostructure is found to be metallic in a strain range from -7%(compression) to +7% (tension). The effect of compressive/tensile strain on thechemical activity of the in-plane graphene/silicene heterostructure is examinedby studying its interaction with the H2O molecule. It shows thatcompressive/tensile strain is able to increase the binding energy of H2Ocompared with the adsorption on a planar surface, and the charge transferbetween the water molecule and the graphene/silicene sheet can be modulated bystrain. Moreover, the presence of the boron-nitride (BN)-substratesignificantly influences the chemical activity of the graphene/siliceneheterostructure upon its interaction with the H2O molecule and may cause anincrease/decrease of the charge transfer between the H2O molecule and theheterostructure. These findings provide insights into the modulation ofelectronic properties of the in-plane free-standing/substrate-supportedgraphene/silicene heterostructure, and render possible ways to control itselectronic structure, carrier density and redox characteristics, which may beuseful for its potential applications in nanoelectronics and gas sensors.

Strain and Water Effects on the Electronic Structure and Chemical Activity of In-Plane Graphene/Silicene Heterostructure