Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene
RM Tromer and A Freitas and IM Felix and B Mortazavi and LD Machado and S Azevedo and LFC Pereira, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22, 21147-21157 (2020).
We employ first principles calculations to investigate the electronic, optical, and thermoelectric properties of ten boron-doped nitrogenated holey graphene (NHG) monolayers. We find that most of the proposed structures remain stable duringab initiomolecular dynamics simulations, in spite of their increased formation energies. Density functional theory calculations employing a hybrid functional predict band gaps ranging from 0.73 eV to 2.30 eV. In general, we find that boron doping shifts optical absorption towards the visible spectrum, and also reduces light reflection in this region. On the other hand, the magnitude of optical absorption coefficients are reduced. Regarding the thermoelectric properties, we predict that boron doping can enhance the figure of meritZTof NHG by up to 55%. Our results indicate that boron- doped NHG monolayers may find application in solar cells and thermoelectric devices.
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