Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT

Understand

Singlet fission (SF) is a multi-exciton generation process that could be harnessed to improve the efficiency of photovoltaic devices.

• Experimentally, systems derived from the pentacene molecule have been shown to exhibit ultrafast SF with high yields.
• Charge-transfer (CT) configurations are likely to play an important role as intermediates in the SF process in these systems.
• In molecular crystals, electrostatic screening effects and band formation can be significant in lowering the energy of CT states, enhancing their potential to effectively participate in SF.