We present a computational scheme for evaluating the thermoelectric figure of merits for organic semiconductors and conjugated polymers. The electron-phonon scatterings are modeled by a simple deformation potential and the scattering with impurities are modeled by the Brooks-Herring potential. These scatterings determine the charge mobility and Seebeck coefficient through Boltzmann equation. The thermal conductity is evaluated by the non-equilibrium molecular dynamics simulation. The combined approach is shown to give reasonable description for thermal electric property.

First-principles evaluations of thermoelectric figure of merits for organic and polymeric materials

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.