The quantum transport of pyrene and its silicon-doped variant: a DFT-NEGF approach
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The quantum conductance properties of pyrene molecule and its silicone-doped variant between semi- infinite aluminum nano-chains were investigated using the density functional theory combined with the nonequilibrium Green function method. Electronic transport computations were carried out in the bias voltage ranging from 0.0 to +2.0 V divided by 0.1 V step-sized intervals and under the gate potentials including \(-\)3.0, 0.0 and +3.0 V. The current-bias curves at the considered bias and gates potential showed regions with negative differential resistance (NDR). The effects of the variations of the gates on the NDR characteristics, including the number of NDR peaks, bias range and current maxima’s at the peak, have been discussed and the potential applicability of the devices as nano-switches and multi-nano-switches have been highlighted. The transmission spectrum along with the density of states (DOS) and projected DOS (PDOS) has also been presented and transmission variations have been addressed in terms of the DOS and PDOS variations. Quantum conductance at zero bias versus the gate potential has also been presented.