The First Principle Study On The Mechanical Properties And Li-storage Of Borophene Structure

Two-dimensional graphene has wide applications in micro-and nano-electronic devices,energy storage and environmental protection due to its unusual physical and chemical properties.The discovery of graphene provides impetus for seeking other new two-dimensional nanomaterials.Many two dimensional nanomaterials such as silene,single layer molybdenum disulfide,and black phosphene have been successfully prepared through experiments.Two-dimensional materials have been a hot research topic in both the academy and industry.Because boron and carbon are adjacent elements in the periodic table,two-dimensional borophene has attracted much attention.A large number of theoretical and experimental studies indicate borophene has a huge potential in energy storage,catalysis and other emerging fields because of its unique geometric structure and electronic properties.In this paper,the density functional theory of first principles is employed to systematically study the mechanical and electrochemical properties of borophene nanostructures.The main contents are listed as following:(1)the mechanical properties of different borophene structure.First,the mechanical properties of single layered borophene were calculated.The ideal stress-strain curves,Young's modulus and ultimate strain were obtained under uniaxial tension.Then,the effects of layer number on the mechanical properties of borophene were simulated.Finally,the mechanical properties of borophene with lithium storage were evaluated.(2)the theoretical capacity,binding energy and open circuit voltage of P-doped borophene are studied.The influence of P-doping on the electronic structure of borophene has been systematically studied.The maximum Li-storage capacity and open circuit voltage of P-doped borophene are determined.(3)the effect of vacancy on the Li-storage of borophene was calculated.The model of borophene contained vacancy was established,and the maximum capacity and the open circuit voltage is calculated.The results show that the structure of borophene containing vacancy is stable.Compared with the perfect borophene structure,the binding energy and the Li-storage capacity increases slightly,and a higher open circuit voltage can be obtained.We expect that our study will provide a basis for the experimental preparation of borophene,especially the functional design of borophene and its application in the field of energy storage.Furthermore,we hope that our work can help the design and develop other two-dimensional nanomaterials.