Density functional theory study of the interaction between a nitrogen-boron-doped graphene nonosheet.

Abstract

The attractive interactions between Boron, B, and Nitrogen, N, codoped atoms in graphene nanosheets are calculated based on Density Functional Theory, DFT, using Quantum Espresso software, QE. We realized that the electron density distribution is strongly localized along B-N bonds when there is a strong attractive force between the dopant's atoms; however, when there is a lesser attractive force, the electrons are delocalized over the B-N bond of the hexagonal graphene ring. The molecular dynamic simulation is done to determine the thermal stability of the nanosheets. Additionally, since graphene is made up of a hexagonal structure, the locations of B or N atoms in para-, meta-, and ortho-positions are more sensitive. Furthermore, the symmetry of spin up and spin down of the band structure show that these monolayers are nonmagnetic materials. Moreover, we employed Phonopy software to demonstrate the specific heat capacity of the monolayers from 0 K to 1000 K, which is in the high-temperature limit. Based on our estimations, the BN-codoped graphene monolayers are beneficial in thermoelectric and optoelectronic devices.