Modeling of molecular ternary logic gates and circuits based on diode structures.

Modeling in molecular electronics is of great importance, and the use of semiconductor components for this type of modeling accelerates the development process in this field. In this work, a typical circuit model is proposed for modeling molecular components. Accordingly, an asymmetric oligo-phenylene vinylene (OPV) molecular diode and a bipyridine-biborinine molecular diode are modeled. A good agreement is observed between the current curves from the proposed circuit models and the atomic simulations of the molecules. Additionally, the electron density, the distribution of molecular orbitals, and the potential drop profile at + 1 and - 1 V are obtained and analyzed for the bipyridine-biborinine molecular diode using the density functional theory (DFT) in combination with the non-equilibrium Green's function (NEGF). Using different molecular gates and circuits based on the molecular devices, we have modeled the ternary NOT logic gate, ternary NOR logic gate, ternary NAND logic gate, negative ternary inverter (NTI) logic gate, positive ternary inverter (PTI) logic gate, ternary buffer, ternary decoder, and ternary half adder.