Study of structural and electronic properties of graphene and some graphene derivatives based on orthorhombic unit cell by density functional theory

Pristine graphene and derivatives have been investigated with the density functional theory (DFT). The calculations consist of structural optimization, states (DOS), projected (PDOS) based on orthorhombic 4-atom unit cell. obtained results are in good agreement experimental data. highest deviations from experiment 0.35 % 0.28 for lattice constant bond length, respectively. In addition, DOS, PDOS shed light electronic properties graphene. functionalization leads to distortion sheet. New around Fermi level mainly composed 2p orbitals carbon oxygen atoms. Besides, cell line those traditional hexagonal 2-atom previous works. This result proved reliability constructed