Density Functional Theory Studies of Vacancies in Penta-Graphene Nanoribbons

摘要

We use the first principal pseudopotential calculations combined with the generalized gradient approximation to investigate the structural, magnetic and electronic properties of defective penta-graphene one dimensional monolayer. Our calculations predict that, the equilibrium geometrical structure with a single vacancy defect shows a substantial reconstruction of atomic positions. The magnetic and electronic properties of penta-graphene nanoribbons can be adjusted by single vacancy defect The electronic bandgap depends on the ribbon width as well as on the single vacancy location relative to the ribbon edge. The formation energy of a single vacancy in penta-graphene nanoribbon is found to be 8.4 eV in the central region of the ribbons and decreases to 7.1 eV when the vacancy location is closer to the ribbon edge. Our results for a stable penta-graphene nanoribbon with a controllable bandgap is promising for nanoelectronic devices