Thermoelectric Signature of d-orbitals in Tripod-Based Molecular Junctions

• Published in: Materials advances
• Main Authors: Al-Owaedi, Oday A., Najeeb, Hussein N., Obaid Aldulaimi, Ahmed Kareem, Alwan, Nathera Hussin, Ali, Mohammed Shnain, Dwech, Majed H., Al-Da'amy, Muneer A.
• Format: Journal Article
• Language: English
• Published: 2024
• ISSN: 2633-5409; 2633-5409
• DOI: 10.1039/D4MA00646A

Thermoelectric properties of single-molecule junctions is a significant goal of a wide range of studies. Herein, the excellent consistent between the current theoretical results and experimental outcomes of previous studies established a robust strategy of incorporated different transition metals into tripod connectors, proving that the involved dπ−pπ conjugation not only enhances the electrical conductance similar to that of conjugated hydrocarbons but also improves thermoelectric properties through interactions induced by metal centre. The implementation of the metal leads to an unconventional stereoelectronic effect caused by the metal-carbon dπ−pπ hyperconjugation. The odd-number electrons in the d-orbitals of molecular junction with transition-metal centres present a clear signature in enhancing the Seebeck coefficient making them as promising candidates for thermoelectric applications.