Enhancing Electrical Conductance in Acene-Based Molecular Junctions: A Hybrid Approach

Abstract

In an attempt to enhance electrical conductance and improve the formation probability of a molecular junction, a hybrid method was established. Charge transport and conductance-length dependence (exponential decay) in hybrid acene-based molecular junctions was investigated using Density Functional Theorem (DFT) in combination with Non-equilibrium Green’s Function (NEGF) formalism. To diversify the electrical characteristics and device architectures of molecular junctions using heterogeneous structures, to achieve desirable electronic functionalities the low level acene were used to investigate such functionalities. The transmission coefficients T(E), the Frontier Molecular Orbitals (FMO) in consideration of their gap (HOMO-LUMO gap) and the electrical conductance-length dependency were investigated. The results show that hybrid molecular junctions enhanced electrical conductance and is recommended for anthracene and pentacene molecules. It also show that the anchoring materials have a significant effects on the HOMO-LUMO gap of the junction. It is also observed that the hybrid molecular junctions show a non-exponential conductance decay. Lastly, we recommend that the practical implementation of these hybrid molecular junction will bring about a lot discoveries of functionalities and applications in nano electrical circuits.