《Monte Carlo Simulation of Famp;#246;rster Resonance Energy Transfer in 3D》.pdf

Article /JPCC Monte Carlo Simulation of Forster Resonance Energy Transfer in 3D̈ Nanoscale Organic Bulk Heterojunction Morphologies Ishtiaq Maqsood,†,§ Lance D Cundy,‡ Matt Biesecker,‡ Jung-Han Kimn, ‡ Dustin Johnson,§ Rachel Williams,§ and Venkat Bommisetty*,† †Department of Electrical Engineering and Computer Science, ‡Department of Mathematics and Statistics, South Dakota State University, Brookings, South Dakota 57007, United States §NSF-REU Participant, South Dakota State University, Brookings, South Dakota 57007, United States S *Supporting Information ABSTRACT: Influence of donor and acceptor domain sizes and their mesoscopic ordering on exciton dynamics are investigated as a function of energetic disorder in three- dimensional blend morphologies of bulk heterojunction solar cells (BHJ-SCs). Several BHJ-SC geometries, including bilayer, evenly distributed, graded, and ordered morphologies, are used in this investigation to estimate the exciton’s fundamental properties, such as dissociation probability, average number of hops, mean displacement, average dissociation time, and diffusion coefficient as a function of energetic disorder. This study uses an exponential distribution of exciton lifetimes to simulate realistic photocarrier dynamics. Simulation results suggest that the exciton dissociation efficiency estimated using the exponential lifetime model is over 13.5% smaller than that estimated using the constant exciton lifetime model, especially in blends with low energetic disorder. Monte Carlo (MC) simulation results of exciton diffusion coefficients agree reasonably well with the reported experimental values. It is obse