Strain and water effects on the electronic structure and chemical activity of in-plane graphene/silicene heterostructure

Andrey A Kistanov, Yongqing Cai, Yong-Wei Zhang, Sergey V Dmitriev, Kun Zhou
2017 Journal of Physics: Condensed Matter  
By using first-principles calculations, the electronic structure of planar and strained in-plane graphene/silicene heterostructure is studied. The heterostructure is found to be metallic in a strain range from -7% (compression) to +7% (tension). The effect of compressive/tensile strain on the chemical activity of the in-plane graphene/silicene heterostructure is examined by studying its interaction with the H2O molecule. It shows that compressive/tensile strain is able to increase the binding
more » ... ergy of H2O compared with the adsorption on a planar surface, and the charge transfer between the water molecule and the graphene/silicene sheet can be modulated by strain. Moreover, the presence of the boron-nitride (BN)-substrate significantly influences the chemical activity of the graphene/silicene heterostructure upon its interaction with the H2O molecule and may cause an increase/decrease of the charge transfer between the H2O molecule and the heterostructure. These findings provide insights into the modulation of electronic properties of the in-plane free-standing/substrate-supported graphene/silicene heterostructure, and render possible ways to control its electronic structure, carrier density and redox characteristics, which may be useful for its potential applications in nanoelectronics and gas sensors.
doi:10.1088/1361-648x/aa57dc pmid:28129204 fatcat:4f35owqpbbhhxnwrk4bctjhvq4