Computational Study of Electronic Band Structures in Graphene-Based Nanomaterials

Abstract

Graphene-based nanomaterials are attractive for nanoelectronic, optoelectronic, sensing, and thermoelectric applications because their electronic states can be modified by lateral confinement, edge geometry, chemical substitution, strain, and structural defects. This methodology paper presents a reproducible computational framework for examining electronic band structures in pristine graphene and graphene-derived nanostructures using a two-level strategy: a nearest-neighbor tight-binding model for rapid physical validation and density functional theory (DFT) for atomistic refinement. The workflow defines structural model construction, vacuum separation, geometry optimization, Brillouin-zone sampling, band-path calculations, density-of-states analysis, and convergence criteria. A tight-binding calculation carried out for pristine graphene reproduces the characteristic crossing of valence and conduction bands at the K point, giving a zero-band gap in the ideal sheet. The interpretation of nanoribbon, doped, strained, and defected systems is then benchmarked against peer-reviewed studies published no later than 2017. The literature demonstrates that lateral confinement and edge effects can open band gaps in graphene nanoribbons, while B/N substitution, strain, and defects shift or reshape states near the Fermi level. The proposed protocol therefore provides a compact and defensible route for comparing electronic-structure changes across graphene-based nanomaterials while preserving computational efficiency and methodological transparency.