Thermoelectric and thermal properties of molecular junctions: mechanisms, characterization methods and applications

The rapid development of artificial intelligence requires tremendous energy consumption. Due to the limitations of cooling and energy recovery systems, effectively lowering power dissipation and utilizing the waste heat of electronic devices remain challenges. Molecular electronics, with its potential for low energy consumption and high-efficiency thermoelectric conversion, offers a feasible solution for future computational devices. Over the past two decades, researchers have made significant progress in the study of thermal and thermoelectric properties of molecular junctions. In this feature article, we first introduced four mechanisms of thermal and thermoelectric transport in molecular junctions guided by quantum theory. We then reviewed the evolution of characterization techniques for assessing the local temperature, thermopower, and thermal conductance of molecular junctions. Subsequently, we introduced the practical applications that have been implemented so far. This review concludes by addressing the principal challenges currently faced in the field and identifying crucial directions for future research.