Electronic and Structural Properties of Two-Dimensional Carbon Nitride Graphenes

• DOI: 10.1021/jp711483t
• Publication Date: 2008-03-18T09:00:48Z
• Authors: Malek Deifallah; Paul F. McMillan; Furio Corà
• Keywords: Carbon nitride; Carbon fibers; Nanomaterials; Lattice (music); Graphitic carbon nitride

The structure and electronic properties of single-layered carbon nitride graphenes are examined computationally with hybrid-exchange functionals in periodic density functional theory calculations. Unlike pure graphene that provides a metallic nanomaterial, form semiconductors band gaps ranging up to 5 eV. gap is sensitive external perturbations can be introduced chemically by adatom adsorption or physically constraining the lattice parameter. Carbon could possibly pave way for new range smaller faster transistors, as well have useful sensing actuating properties.