Theoretical Study of Electronic and Thermal Transport Properties through a Single-Molecule Junction of Catechol

Abstract

The study of molecular nanoelectronic devices has recently gained significant interest, especially their potential use as functional junctions of molecular wires. Aromatic systems with π-conjugated bonds within their chemical backbones, such as catechol, have attracted particular attention in this area. In this work, we focused on calculating and determining catechol’s electrical and thermal transport properties using the theoretical method of Green’s functions renormalized in a real space domain within a framework of tight-binding approximation to the first neighbors. Thus, we studied two theoretical models of catechol as a function of its geometry, obtaining striking variations in the profiles of electrical and thermal conductance, the Seebeck coefficient, and the figure of merit. The analyses of the results suggest the potential application of catechol as a likely conductive and thermoelectric molecule serving as a novel material to use in molecular electronic devices.