Thermoelectricity in Disordered Organic Semiconductors under the Premise of the Gaussian Disorder Model and Its Variants

Using Monte Carlo simulations, we investigate the thermoelectric properties of disordered organic semiconductors under the premise of the Gaussian disorder model and its variants. In doing so, we provide much needed additional dimensions for comparison between these theoretical frameworks and real systems beyond those based on extensively studied charge-transport properties and aim to provide a frame-of-reference for rising interest in these systems for thermoelectric-based applications. To illustrate the potential existing in the implementation of combined transport and thermoelectric investigation, we discuss strategies to experimentally deduce a system's DOS shape and the temperature dependence of its transport energy (which can discern hopping transport from multiple trapping transport), infer whether a system's activation energy originates from inherent energetic disorder or a polaron activation energy (while deducing the given polaron activation energy), and discerning whether a system's energetic disorder is spatially correlated or accompanied by off-diagonal disorder.