Nearly Flat Conduction Bands from Bond-Centered Orbital Networks in Dense C 3 N 4

Key Points

• The study aims to explore the mechanisms behind the suppression of dispersion in conduction bands due to bond-centered orbital networks.
• Utilized real-space analysis to examine the structural properties of C3N4.
• Investigated the effects of strain on the conduction-band properties.
• Developed effective bond-centered lattices to model connectivity-controlled dispersion suppression.
• Identified a nearly flat conduction band at 0.06 eV above the minimum, with a bandwidth of only 4 meV.
• Demonstrated that small strains can tune the flat band into the true conduction-band minimum.
• Established the importance of bonding topology in flat-band engineering in covalent materials.

Abstract