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Distinguishing strain, charge and molecular orbital induced effects on the electronic structure: graphene/ammonia system

Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density functional theory is employed on the graphene/ammonia system. We identify the effects on the band structure due to strain, charge transfer and presence of molecular orbitals (MOs) of NH3 for six adsorption configurations. The induced strain upon ammonia-adsorption opens the bandgap (Eg) of graphene due to the breaking of translational symmetry and shifts the equilibrium Fermi energy (EF). The Eg and EF values and charge density distribution are dependent on the adsorption configuration, where the MO structure of NH3 plays a crucial role. The presence of MOs of N or H -originated pushes the unoccupied states of graphene towards EF. NH3 forms an interfacial occupied state originating from N2p below the EF within 1.6 - 2.2 eV for all configurations. These findings enhance the fundamental understanding of the graphene/NH3 system.