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In this letter, we examine the effect of charge trapping on geminate recombination and organic photovoltaic performance using a Monte Carlo model. We alter the degree of charge trapping by considering energetic disorder to be spatially uncorrelated or correlated. On correlating energetic disorder, and so reducing the degree of trapping, it is found that power conversion efficiency of blend and bilayer devices improves by factors of 3.1 and 2.6, respectively. These results are related to the experimental data and quantum chemical calculations for poly[9,9-dioctylfluorene-co-bis-N,N'-(4-butylphenyl)-bis-N,N'-phenyl-1,4-phenylenediamine] (PFB)/poly(9,9-dioctylfluorene-co-benzothiadiazole) (F8BT) as well as poly(3-hexylthiophene) (P3HT)/(6,6)-phenyl-C(61)-butyric acid methyl ester (PCBM) solar cell systems. The minimization of traps at the heterojunction between electron- and hole-accepting materials, perhaps by molecular design, appears to be a promising strategy to achieve large gains in PV performance. It is also shown that macroscopically measurable quantities such as mobility and energetic disorder are not necessarily good predictors of nanoscale geminate recombination process.

We investigate the band bending that occurs at the interface between a disordered organic semiconductor and a metal electrode. Ultraviolet photoemission spectroscopy measurements of thin organic layers on conducting substrates have revealed band bending within a few nanometers of the interface. It has been proposed that this is caused by the transfer of carriers from the substrate into empty states in the organic film. Here we numerically model this process by simulating a film with a given density of states in thermal equilibrium with a metallic substrate. Comparing the model with various published experiments, we demonstrate that the observed band bending can be explained equally well by either energetic relaxation of charge carriers on a timescale longer than photoemission (polaronic relaxation) or by a Gaussian density of states representing energetic disorder. In the former case, our results suggest that the thermal injection of carriers to higher-energy states has led observers to overestimate the relaxation energy by as much as several hundred meV. We also show that band-bending effects due to disorder are expected to significantly reduce the open-circuit voltage in organic photovoltaic devices, and we quantify the relationship between the amount of voltage loss and the degree of disorder. [ABSTRACT FROM AUTHOR]

We investigate charge transport in a high-electron mobility polymer, poly(N,N-bis 2-octyldodecyl-naphthalene-1,4,5,8-bis dicarboximide-2,6-diyl-alt-5,5-2,2-bithiophene) [P(NDI2OD-T2), Polyera ActivInk™ N2200]. Time-of-flight measurements reveal electron mobilities approaching those measured in field-effect transistors, the highest ever recorded in a conjugated polymer using this technique. The modest temperature dependence and weak dispersion of the transients indicate low energetic disorder in this material. Steady-state electron-only current measurements reveal a barrier to injection of about 300 meV. We propose that this barrier is located within the P(NDI2OD-T2) film and arises from molecular orientation effects. [ABSTRACT FROM AUTHOR]