Exploring the Odd–Even Effect, Current Stabilization, and Negative Differential Resistance in Carbon-Chain-Based Molecular Devices.

The transport properties of molecular devices based on carbon chains are systematically investigated using a combination of non-equilibrium Green's function (NEGF) and density functional theory (DFT) first-principle methods. In single-carbon-chain molecular devices, a distinct even–odd behavior of the current emerges, primarily influenced by the density of states (DOS) within the chain channel. Additionally, linear, monotonic currents exhibit Ohmic contact characteristics. In ladder-shaped carbon-chain molecular devices, a notable current stabilization behavior is observed, suggesting their potential utility as current stabilizers within circuits. We provide a comprehensive analysis of the transport properties of molecular devices featuring ladder-shaped carbon chains connecting benzene-ring molecules. The occurrence of negative differential resistance (NDR) in the low-bias voltage region is noted, with the possibility of manipulation by adjusting the position of the benzene-ring molecule. These findings offer a novel perspective on the potential applications of atom chains. [ABSTRACT FROM AUTHOR]