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

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 a strong force dopant’s atoms; however, lesser force, electrons delocalized over bond of hexagonal ring. molecular dynamic simulation done to determine thermal stability nanosheets. Additionally, since made up structure, locations B or N para-, meta-, ortho-positions more sensitive. Furthermore, symmetry spin down band structure show these monolayers nonmagnetic materials. Moreover, we employed Phonopy software demonstrate specific heat capacity from 0 K 1000 K, which high-temperature limit. Based our estimations, BN-codoped beneficial thermoelectric optoelectronic devices.