title: Strain and water effects on the electronic structure and chemical activity of in-plane graphene/silicene heterostructure.
abstract: 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 energy 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.
authors.affiliation: School of Mechanical and Aerospace Engineering, Nanyang Technological University, 639798 Singapore. Institute of High Performance Computing, Agency for Science, Technology and Research, 138632 Singapore.
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Kistanov
authors.forename: Yongqing
authors.initials: Y
authors.lastname: Cai
authors.forename: Yong-Wei
authors.initials: YW
authors.lastname: Zhang
authors.forename: Sergey V
authors.initials: SV
authors.lastname: Dmitriev
authors.forename: Kun
authors.initials: K
authors.lastname: Zhou