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Quantum interference is a well-known phenomenon which results in unique features of the transmission spectra of molecular junctions at the nanoscale. We investigate and compare the thermoelectric properties of three types of junctions like the anti, Breit-Wigner, and Fano resonances. Due to its asymmetric line-shaped transmission function, Fano resonances lead to a larger thermoelectric figure of merit (ZT) than the symmetric anti and Breit-Wigner resonances. The occurrence of quantum interference in molecular and other nanoscale junctions is independent of contact couplings between the sandwiched molecules and left/right electrodes. However, it is found that the contact couplings determine the electric and thermoelectric performances of quantum interference junctions. In anti-resonant junctions, the Seebeck coefficient is enhanced by strong contact couplings. By contrast, for Breit-Wigner resonant junctions, this same property will increase in the weak contact coupling regime. Contrary to what is observed for anti and Breit-Wigner resonant junctions, some optimal contact couplings are found in Fano-resonant junctions for which the maximum Seebeck coefficient and ZT are obtained. Finally, thermoelectric properties are also investigated when the resonances crossover from Breit-Wigner to Fano types and, subsequently, to anti resonances. [ABSTRACT FROM AUTHOR]

We investigate the spatial redistribution of the electron density in bilayer graphene in the presence of an interlayer bias within density functional theory. It is found that the interlayer charge redistribution is inhomogeneous between the upper and bottom layers and the transferred charge from the upper layer to the bottom layer linearly increases with the external voltage which further makes the gap at K point linearly increase. However, the band gap will saturate to 0.29 eV in the strong-field regime, but it displays a linear field dependence at the weak-field limit. Due to the AB-stacked way, two carbon atoms per unit cell in the same layer are different and there is also a charge transfer between them, making the widths of π valence bands reduced. In the bottom layer, the charge transfers from the direct atoms which directly face another carbon atom to the indirect atoms facing the center of the hexagon on the opposite layer, while the charge transfers from the indirect atoms to the direct atoms in the upper layer. Furthermore, there is a diploe between the upper and bottom layers which results in the reduction of the interlayer hopping interaction. [ABSTRACT FROM AUTHOR]