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3 October 2005 Monte-Carlo simulations of geminate electron-hole pair dissociation in a molecular heterojunction
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Monte Carlo simulations are used to investigate the dissociation of a Coulomb correlated charge pair at an idealized interface between an electron accepting and an electron donating molecular material. In the simulations the materials are represented by cubic lattices of sites, with site the energies spread according to Gaussian distributions. The influence of temperature, applied external fields, and the width of the Gaussian densities of states distribution for both the electron and the hole transporting material are investigated. The results show that the dissociation of geminate charge pairs is assisted by disorder. When the rate for geminate recombination at the interface is very low (<1 ns-1) the simulations predict a high yield for carrier collection, as observed experimentally. Comparison of the simulated and experimentally observed temperature dependence of the collection efficiency indicates that at low temperature dissociation of the geminate charge pairs may be one of the factors limiting the device performance. Furthermore, the simulations show that excess exciton energy liberated in the photoinduced charge transfer process enhances dissociation of the geminate pair and can thereby allow for high yields for carrier collection.
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Ton Offermans, Stefan C.J. Meskers, and René A.J. Janssen "Monte-Carlo simulations of geminate electron-hole pair dissociation in a molecular heterojunction", Proc. SPIE 5938, Organic Photovoltaics VI, 593812 (3 October 2005);

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