Effects of nanocutting environments on the electronic structure of armchair-type graphene nanoribbons: the first-principles study

Abstract

Abstract In order to investigate the effect of nanocutting environment on the electronic structure of armchair-type graphene nanoribbons, this paper adopts a first-principle computational approach to study the effect of different substrates and solutions, such as on the motion of electrons in the middle and outer orbitals of graphene nanoribbons, by observing the energy band structure, the value of the band gap, and the density of the split-wave states. The results show that the adsorption of Si and C atoms at the edge of the nanoribbon leads to a decrease in the band gap value. The adsorption of Al and O atoms at the edges of graphene nanoribbons leads to a decrease in the nanoribbon band gap value to 0 eV. Different substrate atoms mainly affect the p-orbital electron motion in the nanobelt. Bare-edge graphene nanoribbons are indirect bandgap structures, and graphene nanoribbons with H, O and OH atoms adsorbed at the edges of the nanoribbons are direct bandgap structures. Edge O-isation leads to a nanobelt band gap of 0, which exhibits metallic properties. The edge H-isation nanoribbon band gap is higher than the bare edge nanoribbon band gap. Nanoribbon edge OH-isation reduces the nanoribbon band gap value. Nanoribbon edge adsorption of atoms in solution affects p-orbital electron motion. The formation energy of five-ring defects and seven-ring defects is low, and the defects are easier to form. The edges containing defects all reduce the band gap values of graphene nanoribbons. The defects mainly affect the p-orbital electron motion, leading to differences in the band gap values. The bandgap decreases with increasing nanobelt width, and the bandgap value conforms to 3 N+2<3 N<3 N+1, with regular fluctuations in the curve with period 3. The larger the band gap, the smaller the curvature of the curve at the extremes, and the sparser the curve. In this paper, the electronic structures of different edge structures are analysed from a quantum mechanical point of view, and the synthesis of these results will provide theoretical guidance for obtaining high-quality semiconductor nanoribbons by mechanochemical nanocutting.