Study On Interfacial Interaction And Mechanical-electric Properties Of Antimonene/Graphyne Van Der Waals Heterostructure

Two-dimensional material has the characteristics of light,electricity,magnetism,force and heat that are completely different from its corresponding three-dimensional structure,which has attracted wide attention from the scientific and industrial circles.With the development of material preparation and characterization technology,people have more and more in-depth understanding of two-dimensional materials,which makes it attractive in future applications.However,there are always shortcomings or defects in the properties of a single two-dimensional material,so researchers focus on the twodimensional van der Waals heterostructure,and use van der Waals force between twodimensional materials to assemble two or more two-dimensional materials vertically and stack them together to form a more functional material system.Its main advantage is that its interface morphology and electronic structure are controllable,so it is expected to be applied in high-performance electronic devices,optoelectronic devices,spintronic devices and energy conversion and storage.In this paper,a new type of antimonene/graphyne heterostructure is designed and constructed by first-principles calculation method based on density functional theory,and its crystal structure,electronic properties,interface interaction and mechanical properties are systematically studied.On this basis,the interface and electronic structure of antimonene/graphyne heterostructure are regulated by applied electric field and applied stress.The main work and content of this paper are as follows :(1)A two-dimensional antimonene/graphyne heterostructure was designed and constructed.The geometric structure,lattice matching degree,thermodynamic stability at room temperature and high temperature of the heterostructure were studied by firstprinciples method based on density functional theory.The results show that the antimonene/graphyne vertical heterostructure is a two-dimensional van der Waals heterostructure composite with stable structure and good thermal stability.(2)The Young's modulus,Poisson's ratio,ultimate stress strength and other mechanical properties of single-layer antimonene,single-layer graphyne and antimonene/graphyne heterostructure were calculated and compared.The results show that the three two-dimensional materials are isotropic materials,and the ideal strength is improved compared with single-layer antimonene and single-layer graphyne.(3)The interface and electronic structure of antimonene/graphyne heterostructure were controlled by applied electric field and applied stress.The results show that the band gap of antimonene/graphyne heterostructure can be effectively controlled by applied electric field with different strength and direction,but the effect of applied stress on the change of electronic properties is limited.The special interface morphology and regulation performance provide theoretical guidance for the design of new electronic and optoelectronic devices.