Pyridine “alligator-clip” as molecular negative differential resistor predicted by first-principles study

Abstract

Based on non-equilibrium Green's function and density functional theory, a first-principles study of the transport properties of two benzene-pyridines sandwiching the σ barrier of ethyl is performed. Using symmetric leads, strong negative differential resistance (NDR) effects with high peak-to-valley ratios (PVRs) are present under low bias. When using asymmetric leads, the PVR can be modulated to higher value with the unchanging of voltage (Vpeak) corresponding current peak (Ipeak). Our investigations indicate that pyridine “alligator-clip” can be used as very good low bias molecular NDR devices.