Understanding the separation {of the|from the|in the|on the|with the|of your} correlated triplet pair state 1(TT) intermediate is {critical|crucial|vital|essential|important} for leveraging singlet fission {to improve|to enhance} solar cell efficiency. This separation mechanism is dominated by two {key|important|crucial|essential} interactions: (i) the exchange interaction (K) {between|in between|among|amongst|involving} the triplets which {leads to|results in} the spin splitting {of the|from the|in the|on the|with the|of your} biexciton state into 1(TT),{3|three}(TT) and {5|five}(TT) states, and (ii) the triplet-triplet {energy|power} transfer integral (t) which enables the formation {of the|from the|in the|on the|with the|of your} spatially separated (but {still|nonetheless|nevertheless} spin entangled) state 1(T…T). We {develop|create} a {simple|easy|straightforward|basic|uncomplicated|very simple} ab initio {technique|method|approach|strategy} to compute {both|each} the biexciton exchange (K) and biexciton transfer coupling. Our {key|important|crucial|essential} findings reveal new {conditions|circumstances|situations} for {successful|effective|productive|profitable|prosperous|thriving} correlated triplet pair state dissociation. The biexciton exchange interaction {needs|requirements|wants|demands|desires|requires} {to be|to become} ferromagnetic or negligible {to the|towards the|for the} triplet {energy|power} transfer for favourable dissociation. We also {explore|discover} the {effect|impact} of chromophore packing to reveal geometries {where|exactly where} these {conditions|circumstances|situations} are {achieved|accomplished} for tetracene. Methanesulfonohydrazide supplier tert-Butyl (2-oxocyclobutyl)carbamate site PMID:24318587
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