Suryoday Prodhan

An electronic structure study of carbon-based materials has become essential in recent times, as they emerge as promising materials for organic molecular devices. The active electrons residing in the π-molecular orbitals of these systems are strongly correlated, rendering the simple molecular orbital (MO) picture inadequate to accurately capture their electronic properties.

5 Conclusion In this work, we have developed an efficient model reduction scheme for polymer semiconductors which can be utilized to compute intra-chain charge-carrier mobility in a computationally inexpensive way. The model captures the main chemical details, and it can be used to compare rapidly different polymers or to perform virtual screenings. We have illustrated the procedure by examining the chemical structure-charge mobility relationship in 28 realistic polymers.

Abstract Efficient energy transport is desirable in organic semiconductor (OSC) devices. However, photogenerated excitons in OSC films mostly occupy highly localized states, limiting exciton diffusion coefficients to below ~10−2 cm2/s and diffusion lengths below ~50 nm.