Thermoelectric Properties of Molecular Nanowires

Recently there has been an increasing interest in using organic materials for thermoelectric applications due to the noteworthy advantages of mechanical flexibility, low-cost synthesis, and solution processability. While the thermal conductivity of organic semiconductors is known to be small, very few theoretical works are available to predict thermoelectric properties of organic semiconductors and guide experimental efforts. In this work, we studied the thermoelectric properties (electrical conductivity, Seebeck coefficient, and power factor) of quasi-one-dimensional (Q1D) self-assembled molecular nanowires (NWs) based on a rigorous evaluation of the Kubo formula using the Holstein model. The molecular NWs are composed of either one-dimensional conducting polymer chains, coupled by covalent bonds, or linear stacks of planar building blocks, held together by van der Waals or π–π interactions; these are also known as molecule metals (or semiconductors), charge transfer salts, or π-stacked organic semicondu...