Intramolecular thermoelectric-like effects in field-effect molecular nanoelectronic devices

Abstract

The response of a model molecular electronic device to external electric field is characterized in terms of an index named intramolecular thermoelectric-like coefficient (IMTLC). The electronic IMTLC is introduced and computed based on the density and energy transfers between different pairs of sections of the molecule using quantum theory of atoms-in-molecules. The contribution from nuclear motion to the energy transfer, quantified as vibrational IMTLC, is evaluated using an atomic partitioning scheme based on normal modes vibrational analysis. The dependencies of the electronic and vibrational IMTLCs on the electric-field intensity are studied. Symmetrical and asymmetrical contributions components of the IMTLCs, describing, respectively, the intramolecular Joule-like and Peltier-like effects, are also introduced. A simple semiclassical intramolecular temperature modeling is also introduced to describe intramolecular energy monitoring. © Copyright EPLA, 2012.