Predicting Coupled Electron and Phonon Transport Using Steepest-Entropy-Ascent Quantum Thermodynamics

The current state of the art for determining thermoelectric properties is limited to the investigation of electrons or phonons without including the inherent electron-phonon coupling that is in all materials. This gives rise to limitations in accurately calculating base material properties that are in good agreement with experimental data. Steepest-entropy-ascent quantum thermodynamics is a general non-equilibrium thermodynamic ensemble framework that provides a general equation of motion for non-equilibrium system state evolution. This framework utilizes the electron and phonon density of states as input to compute material properties, while taking into account the electron-phonon coupling. It is able to span across multiple spatial and temporal scales in a single analysis. Any system's thermoelectric properties can, therefore, be attained provided the accurately determined density of states is available.Comment: Supplementary Materials Section is the last two pages of the manuscrip