Conspectus Organic semiconductors (OSs) are an exciting class of materials that have
enabled disruptive technologies in this century including large-area electronics, flexible …

Designing molecular materials with very large exciton diffusion lengths would remove some
of the intrinsic limitations of present-day organic optoelectronic devices. Yet, the nature of …

Nonfullerene acceptors have caused a step change in organic optoelectronics research but
little is known about the mechanism and factors limiting charge transport in these molecular …

Quantum dynamical simulations are essential for a molecular-level understanding of light-
induced processes in optoelectronic materials, but they tend to be computationally …

Marrying nanostructures with thin films is a recent trend in flexible optoelectronics to improve
light trap** and mechanical stability. Radial junction (RJ) a‐Si: H thin film optoelectronics …

In organic photovoltaics, charges can separate efficiently even if their Coulomb attraction is
an order of magnitude greater than the available thermal energy. Delocalization has been …

Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is
relatively well understood for inorganic materials but much less so for organic …

The crystalline and amorphous phases often coexist in the organic active layers of their
electronic devices, which further undergo morphological changes over time. Understanding …

Constrained density functional theory (CDFT) is a powerful tool for the prediction of electron
transfer parameters in condensed phase simulations at a reasonable computational cost. In …

The large variety of structural morphologies realized in organic semiconductors is a big
challenge for the microscopic modeling of such systems. A global computational solution is …