Band gap tuning of hydrogen- and oxygen-passivated zigzag graphene monoxide nanoribbon: ab initio computations
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The electronic structure of a zigzag nanoribbon cutting obtained from graphene monoxide nanosheet was investigated by density functional theory method. The nanoribbons were passivated by hydrogen and/or oxygen atoms. The results contained equilibrium geometries, electronic structures, band structures and partial density of states (PDOS). These results show that the band gap of oxygen-passivated nanoribbon is smaller than those belong to the hydrogen-passivated one. These variations, along with other results, have been interpreted and treated on by variations in PDOS, hybridization of edge carbon atoms, spatial distribution and geometry of highest occupied molecular orbitals and lowest unoccupied molecular orbitals.
This work has been supported by a Grant/Research Fund Number 217/D/5666 from Azarbaijan Shahid Madani University.