Thermoelectric Properties of Porphyrin Nano Rings: A Theoretical and Modelling Investigation

Abstract Propagation of De Broglie waves through nanomolecular junctions is greatly affected by molecular topology changes, which in turn plays a key role in determining the electronic and thermoelectric properties of source|molecule|drain junctions. The probing and realization of the constructive quantum interference (CQI) and a destructive quantum interference (DQI) are well established in this work. The critical role of quantum interference (QI) in governing and enhancing the transmission coefficient T(E), thermopower (S), power factor (P) and electronic figure of merit (Z el T) of porphyrin nanorings has been investigated using a combination of density functional theory (DFT) methods, a tight binding (Hückel) modelling (TBHM) and quantum transport theory (QTT). Remarkably, DQI not only dominates the asymmetric molecular pathways and lowering T(E), but also improves the thermoelectric properties.