Thermoelectric signature of d-orbitals in tripod-based molecular junctions†
Abstract
Promoting the thermoelectric properties of single-molecule junctions is a significant goal of a wide range of studies. Herein, the excellent consistency between current theoretical results and the experimental outcomes of previous studies helped establish a robust strategy for incorporating different transition metals into tripod connectors. This strategy proves that the involved dπ–pπ conjugation can not only enhance the electrical conductance, similar to that of conjugated hydrocarbons, but also improve the thermoelectric properties through interactions induced by the metal centre. The incorporation of the metal leads to an unconventional stereoelectronic effect caused by the metal–carbon dπ–pπ hyperconjugation. The odd number of electrons in the d-orbitals of molecular junctions with transition-metal centres presents a clear signature in the enhanced Seebeck coefficient, making them promising candidates for thermoelectric applications.
- This article is part of the themed collection: Emerging thermoelectric materials