Aromaticity Influence on Electron Transport of Molecular Single Electron Transistor: DFT Investigation

摘要

Density Functional Theory (DFT) based firstprinciple calculations have been performed to assess the influence of aromaticity on electron transport and charging energies of organic molecular Single Electron Transistor (SET). The study has been carried out by considering two organic molecules as SET quantum dots, Benzene (an aromatic hydrocarbon) and its non-aromatic derivative HexahydroBenzene. Structural analysis of isolated molecule confirms the presence and absence of aromaticity on Benzene and HexahydroBenzene, respectively. The aromatic molecule benzene is observed to have relatively low HOMO-LUMO gap and thereby better conducting ability than the non-aromatic molecule HexahydroBenzene. Nevertheless of holding this advantage by aromatic molecule, the non-aromatic molecular SET is observed to offer low charging energies and transition voltage than its aromatic counterpart, and hence may be a potential candidate for low power applications.