Study On The Formation,Evolution And Electrical Property Of Graphene-like Boron Carbon Nitrogen Nanomaterial

As a two-dimensional material with unique performance and wide application,graphene has attracted wide attention since its discovery.Hexagonal boron nitride is a graphene-like material with similar graphene structure and its properties are similar to those of graphene.The graphene structure has a lower lattice mismatch ratio with the hexagonal boron nitride structure,which provides a possibility for the combination of the two.Carbon nanotubes and boron nitride nanotubes are hollow tubes formed by graphene and hexagonal boron nitride,respectively,both of which have long been the focus of research.In this paper,based on the tight-binding theory based on density functional theory and molecular dynamics,the collision dynamics process of carbon nanotubes and boron nitride nanotubes is studied in detail,and the first-principles calculation method is used to study the post-collision structural stability and electrical performance changes.The specific findings are as follows:1.In this paper,five kinds of coaxial collisions such as AA,h-AH,AH,AAH,and AB are taken into consideration after considering the spatial structure of carbon nanotubes and boron nitride nanotubes.The results show that when the initial atomic energy is less than 0.4 eV/atom,the two nanotubes bounce off and move in the opposite direction.When the initial atomic energy is equal to 0.4 eV/atom,two nanotubes collide to form a complete structure of BCN nanotubes.When the initial atomic energy is greater than 0.4 eV/atom,two nanotubes collide to form a larger diameter BCN nanotube,and the tube begins to exhibit defects such as 5-7 pairs of defects,SW defects,and some irregular defects,along with the initial atomic energy.Increased,the number of defects also increased.When the initial atomic energy is greater than 0.7 eV/atom,the BCN nanobelts are formed after the collision of the two nanotubes.As the initial atomic energy increases,the graphene-like nanosheets and the atomic and atomic chain structures are formed after the collision.The results of the collision show that the initial atomic energy has a greater influence on the collision result,and the collision mode has less influence on the collision result.In addition,through collision observation,it was found that boron nitride nanotubes are more likely to be damaged in collisions with larger initial atomic energy,which is due to the lower binding energy of boron nitride nanotubes compared to carbon nanotubes.2.It is found that the large number of defects in the collision will have a great impact on the structure and performance of the material.In addition to the formation of irregular defects,the collision experiments in this paper also easily lead to the formation of SW defects,4-8 rings and other more regular defect.Five-ring and seven-ring defects are easily formed in graphene and carbon nanotubes,and four-ring and eight-ring defects are easily formed in hexagonal boron nitride and boron nitride nanotubes,which are determined by the nature of the material.3.In this paper,first-principles calculation methods are used to study on electrical properties of materials after collisions.It has been found that both tubular structures,such as carbon nanotubes and boron nitride nanotubes,or sheet-like structures of graphene and hexagonal boron nitride,can be doped or combined to adjust the electrical properties of the material.Broaden the application of analogous with graphene materials.