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We have elaborately studied the electronic structure of 555-777 divacancy (DV) defected armchair edged graphene nanoribbon (AGNR) and transport properties of AGNR based two-terminal device constructed with one defected electrode and one N doped electrode, by using density functional theory and non-equilibrium Greens function based approach. The introduction of 555-777 DV defect into AGNRs, results in a shifting of the {pi} and {pi}* bands towards the higher energy value which indicates a shifting of the Fermi level towards the lower energy. Formation of a potential barrier, very similar to that of conventional p-n junction, has been observed across the junction of defected and N doped AGNR. The prominent asymmetric feature of the current in the positive and negative bias indicates the diode like property of the device with high rectifying efficiency within wide range of bias voltages. The device also shows robust negative differential resistance (NDR) with very high peak-to-valley ratio. The analysis of the shifting of the energy states of the electrodes and the modification of the transmission function with applied bias provides an insight into the nonlinearity and asymmetry observed in the I-V characteristics. Variation of the transport properties on the width of the ribbon has also been discussed.
The electronic property of NiFe$_2$O$_4$ nanowire device is investigated through nonequilibrium Greens functions (NEGF) in combination with density functional theory (DFT). The electronic transport properties of NiFe$_2$O$_4$ nanowire are studied in
We investigate the transport properties of pristine zigzag-edged borophene nanoribbons (ZBNRs) of different widths, using the fist-principles calculations. We choose ZBNRs with widths of 5 and 6 as odd and even widths. The differences of the quantum
The Ohmic spin diode (OSD) is a recent concept in spintronics, which is based on half-metallic magnets (HMMs) and spin-gapless semiconductors (SGSs). Quaternary Heusler compounds offer a unique platform to realize the OSD for room temperature applica
We report on the first model of a thermal transistor to control heat flow. Like its electronic counterpart, our thermal transistor is a three-terminal device with the important feature that the current through the two terminals can be controlled by s
This work is the first step towards understanding thermionic transport properties of graphene/phosphorene/graphene van der Waals heterostructures in contact with gold electrodes by using density functional theory based first principles calculations c