Advanced Physical Research

ISSN Print: 2663-8436

ISSN Online: 3105-3548

Advanced Physical Research is an open access Journal, publishing fully peer-reviewed original and review papers as well as brief reports on topics in all areas of theoretical and applied physics. The journal provides a platform for researchers who wish to summarize a field of physics research and share this work as widely as possible. The published papers provide an overview of the main developments on a particular topic, with an emphasis on recent developments, and sketch an outlook on future developments.

Submission Current Issue Archive Editorial Board

Influence of Heteroatoms (N and O) on the Electrical and Thermoelectric Properties of Anthracene Molecular Junction

Published: 16-10-2025

https://doi.org/10.62476/apr.73281

Abstract

Thermoelectric energy conversion offers a viable solution to harvesting waste heat and transforming it into usable electrical power. This investigation examines how oxygen and nitrogen heteroatom doping affect the structural and functional performance of anthracene-based molecular junctions. This work systematically investigates the influence of impurity type, location, and number. Findings reveal that oxygen incorporation, particularly when localized in the middle ring, or with increased impurity number in both middle and peripheral rings, substantially elevates thermoelectric performance, achieving a peak ZT of 3.5 in the D2O configuration. In contrast, nitrogen doping consistently reduced ZT values, irrespective of the impurity’s position or count.The results emphasize that accurately selecting the positioning of heteroatoms is essential for maximizing thermoelectric efficiency.