First-principles Study On The Electronic Structure Of Boron/Nitrogen Decorated Piont Defects In Graphene

Many kinds of defects in graphene were widely exist in the actual application process,which have a important impact on the material of the physical and chemical properties.The pristine and boron/nitrogen decorated point defects in graphene have been systematically investigated by the first principle calculations based on density functional theory.In this paper,we have studied eight native point defects,that are Stone-Wales,single vacancy,three double vacancies and three adatom point defects characterized by extra carbon adatom(s)(Bridge,Top,and inverse Stone-Wales configurations).On the basis of it,the energetic stability of atomic configurations,doping effect and electronic structure properties of those boron /nitrogen decorated defective structures and the partial density of states and interaction between of atoms are studied,we compared these with native defective graphene.The calculation results demonstrate that 1)The binding energy of boron atom modified dopant graphene can be inversely proportional to the formation energy of the corresponding point defect graphene 2)The doping of boron/nitrogen atoms in the system depends on the complex structure at the defect.3)When doped with boron,the atomic structure of C-Top becomes the same with C-Bridge and when doped with nitrogen,the atomic structure of C-Bridge becomes the same with C-Top.4)Chemical bonding between boron/nitrogen and defective graphene generally featured by ploarized covalent bonds except Bridge-adsorption graphene where double bonder exists between C-B dimer and Top-adsorption graphene where triple bonder exists between C-N dimer.We also simulated the STM images of different defective graphene structures and compared them with experimental results.Our work will not only benefit to the verification of the corresponding experimental observations with respect to the atomic configurations and doping effects of boron/nitrogen atoms at the presence of point defects,but also elucidate the chemical and physical properties of those defect-complex structures for a possible modulation of electronic transport properties of graphene sheet.