13CSER035 - Atomistic morphology of organic solar cells: key to efficient charge separation (ATOMORPH)
| Project number | 13CSER035 |
| Project title | Atomistic morphology of organic solar cells: key to efficient charge separation (ATOMORPH) |
| Applicant(s) | Dr. P.A. Bobbert, Dr. A.V. Lyulin |
| Abstract | Charge separation in bulk heterojunction polymer/fullerene organic photovoltaic cells (OPVCs) has been identified as the crucial factor determining their ultimate power conversion efficiency. The process is critically dependent on the morphology of the polymer/fullerene interface at the atomic scale. Both an intimate contact between the components as well as a sufficient amount of crystallinity of the polymer component is required. In ATOMORPH we will combine atomistic molecular‐dynamics (MD) simulations with electronic‐structure (ES) calculations to establish the atomic‐scale principles of charge separation in OPVCs and assess ideas about the existence of 'hot' excitons and a 'mixed' polymer/fullerene phase. MD simulation techniques will be developed rendering realistic morphologies of the polymer/fullerene interface, as well as tools for ES calculations describing charge transfer and separation for the simulated morphologies. The final goal is to provide predictive power regarding polymer choices and processing conditions of the polymer/fullerene blend leading to optimal charge separation. |
| Project budget | k€ 268 (includes 1 PhD student and material budget) |
| Duration | 2014 - 2018 |