Local Energy Dissipation/Transition in Field Effect Molecular Nanoelectronic Systems: a Quantum Mechanical Methodology

Abstract

Abstract Electronic and vibrational intra-molecular thermoelectric-like figures of merit ( ZT γ M ) are introduced for single molecule nanoelectronic system, using quantum theory of atoms in molecule. These figures of merit are used to describe intra-molecular or local energy dissipation/transition (as in Joule-like, Peltier-like, and Thomson-like effects) in field effect molecular devices. The ZT γ M figures of merit are computed for two proposed molecular devices. Analysis of the results shows that ZT γ M depends almost non-linearly on the electric field (EF) strength. Also, the intra-molecular Joule-like heating plays a dominant role in the local energy dissipation, and intra-molecular Thomson-like heating is generally larger than the intra-molecular Peltier-like heating. Introduction of ZT γ M can be applied to extend the analysis of thermoelectric heating down to molecular and intra-molecular levels, and thus can be used to predict characteristics and performance of any candidate multi-terminal or multi-pole molecular systems prior to their application in real nanoelectronic circuits.