  The quantum conductance properties of pyrene molecule and its silicone-doped
variant between semi-infinite aluminum nano-chains have been investigated by
using the density functional theory (DFT) combined with the non-equilibrium
Green function (NEGF) method. Electronic transport computations have been
carried out in the bias voltage range valued 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 show
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-nanoswitches
have been discussed. The transmission spectrum along with the density of states
(DOS) and projected DOS (PDOS) have also been presented and transmission
variations has been discussed in terms of the DOS and PDOS variations.Quantum
conductance at zero bias versus gate potential has been also presented and
discussed.

Mesoscale and Nanoscale Physics