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Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
Fast and Accurate Simulations of Partially Delocalised Charge Separation in Organic Semiconductors
Jacob T. Willson, Daniel Balzer, Ivan Kassal
Accurate computational screening of candidate materials promises to accelerate the discovery of higher-efficiency organic photovoltaics (OPVs). However, modelling charge separation…
Light-harvesting efficiency cannot depend on optical coherence in the absence of orientational order
Dominic M Rouse, Adesh Kushwaha, Stefano Tomasi +3
The coherence of light has been proposed as a quantum-mechanical control for enhancing light-harvesting efficiency. In particular, optical coherence can be manipulated by changing…
Mechanism of delocalisation-enhanced exciton transport in disordered organic semiconductors
Daniel Balzer, Ivan Kassal
Large exciton diffusion lengths generally improve the performance of organic semiconductor devices, since they enable energy to be transported farther during the exciton lifetime.…
Jumping kinetic Monte Carlo: Fast and accurate simulations of partially delocalised charge transport in organic semiconductors
Jacob T. Willson, William Liu, Daniel Balzer +1
Developing devices using disordered organic semiconductors requires accurate and practical models of charge transport. In these materials, charge transport occurs through partially…
Even a little delocalization produces large kinetic enhancements of charge-separation efficiency in organic photovoltaics
Daniel Balzer, Ivan Kassal
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 b…