Atomic structure and electronic structure of disordered graphitic carbon nitride

Abstract

Random networks of sp2 bonded amorphous graphitic carbon nitride (g-CN) have been created by density functional molecular dynamics calculations. A direct molecular dynamics approach was found to create a network with too many like-atom bonds so that an indirect method via an h-BN random network is used. The resulting network possesses the local units of melems found in the crystalline g-C3N4 lattice. The networks have the electron affinity and ionization potential values compatible with photocatalytic water splitting. They are found to possess too many defects so that the band gap is smaller than found experimentally.