Singlet Exciton Fission for Solar Cell Applications Energy Aspects of Interchromophore Coupling

Greyson, Eric C.
Stepp, Brian R.
Chen, Xudong
Schwerin, Andrew F.
Paci, Irina
Smith, Millicent B.
Akdağ, Akın
Johnson, Justin C.
Nozik, Arthur J.
Michl, Josef
Ratner, Mark A.
Singlet exciton fission, a process that converts one singlet exciton to a pair of triplet excitons has the potential to enhance the efficiency of both bulk heterojunction and dye-sensitized solar cells and is understood in crystals but not well understood in molecules Previous studies have identified promising building blocks for singlet fission in molecular systems but little work has investigated how these individual chromophores should be combined to maximize triplet yield We consider the effects of chemically connecting two chromophores to create a coupled chromophore pair and compute how various structural choices alter the thermodynamic and kinetic parameters likely to control singlet fission yield We use density functional theory to compute the electron transfer matrix element and the thermodynamics of fission for several promising chromophore pairs and find a trade-off between the desire to maximize this element and the desire to keep the singlet fission process exoergic We identify promising molecular systems for singlet fission and suggest future experiments


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A method, elaborated earlier by one of the present authors, for measuring the structural resemblance of isomeric alternant conjugated hydrocarbons, based on a graph-spectral quantity theta, called the angle of total pi-electron energy approach has been extended now to arbitrary molecules. Some general properties of theta have been established.
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Within the framework of non-relativistic quantum mechanics via the Nikiforov-Uvarov (NU) method, we obtained the energy eigenvalues and the corresponding normalized eigenfunctions of a newly proposed screened Kratzer potential for lithium hydride (LiH) and hydrogen chloride (HCl) diatomic molecules. With the help of the Hellman-Feynman theorem, the expressions for the expectation values of the square of inverse of position, r(-2), inverse of position, r(-1), kinetic energy, T, and square of momentum, p(2), ...
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Citation Formats
E. C. Greyson et al., “Singlet Exciton Fission for Solar Cell Applications Energy Aspects of Interchromophore Coupling,” JOURNAL OF PHYSICAL CHEMISTRY B, pp. 14223–14232, 2010, Accessed: 00, 2020. [Online]. Available: