Precise control of single-phenanthrene junction’s conductance

Abdelkareem Almeshal,Alaa A Al-Jobory,Zainelabideen Yousif Mijbil

doi:10.1007/s10825-021-01844-y

Abstract

The electronic transmission of fifteen potential configurations of the single-phenanthrene junction has been theoretically investigated. The structures include para–para, para–meta, and meta–meta combined with phenyl pendant group and substituted nitrogen atom. The results show that the para–meta, which offers a tunable anti-resonance in the HOMO–LUMO gap, is the most suitable for synthesizing nanodevice. The anti-resonance is susceptible (unsusceptible) to the hetero-motif location at site four (five). Hence, our paper presents the appropriate hetero-motif conditions—type and location—to synthesize molecular devices with the desired electronic conductance. The paper calculations also deepen the understanding of molecular conductance by demonstrating the active and inactive sites to create and tune anti-resonances. It finally introduces the essential impact of connectivity, quantum interference, and aromaticity in controlling the conductance of single-phenanthrene junction.

Highlights

Molecular electronics have had the potentials [1] to achieve stable and efficient electronic components such as sensors, transistors, and data storages [2, 3]
Prominent examples of the quantum phenomena are the destructive quantum interference (DQI) and constructive quantum interference (CQI) that appear in the benzene ring attached to two external leads
The benzene shows high (CQI), low (DQI), and high (CQI) electrical conductance states associate with para, meta, and ortho connections, respectively [5,6,7,8,9]

Summary

Introduction

Molecular electronics have had the potentials [1] to achieve stable and efficient electronic components such as sensors, transistors, and data storages [2, 3]. The phenanthrene is an appealing molecule due to its rigid and anti-rotation structure [19,20,21] It affords low electronic thermal conductance (

Methods

Results

Conclusion