Influence of Heteroatoms (N and O) on the Electrical and Thermoelectric Properties of Anthracene Molecular Junction
Year: 2025
Type: article
Abstract: Thermoelectric energy conversion offers a viable solution to harvesting waste heat and transforming it into usable electrical power.This investigation examines the impact of oxygen and nitrogen heteroatom doping on 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 the 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.
Source: Advanced Physical Research
DOI: 10.62476/apr.73281
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Funder: University of Thi-Qar
OpenAlex ID: W4415239752
FWCI:
Cites:
Cited by:
Related to: