Comparative study of the electron conduction in azulene and naphthalene

TL;DR

This study compares electron conduction in azulene and naphthalene, revealing azulene's higher conduction potential despite its donor-acceptor nature, suggesting its suitability for molecular wire applications.

Contribution

It provides a comparative analysis of electron conduction in azulene and naphthalene using Green's function and Gaussian methods, highlighting azulene's potential as an effective molecular wire.

Findings

Azulene exhibits higher conduction than naphthalene.

Azulene's charge transfer stabilization enhances its conduction.

Potential for azulene in nano-scale device applications.

Abstract

We have studied the feasibility of electron conduction in azulene molecule and compared with that in its isomer naphthalene. We have used non-equilibrium Green's function formalism to measure the current in our systems as a response of the external electric field. Parallely we have performed the Gaussian calculations with electric field in the same bias window to observe the impact of external bias on the wave functions of the systems. We have found that, the conduction of azulene is higher than that of naphthalene inspite of its intrinsic donor-acceptor property, which leads a system to more insulating state. Due to stabilization through charge transfer the azulene system can be fabricated as a very effective molecular wire. Our calculations shows the possibility of huge device application of azulene in nano-scale instruments.