Koch Tobias, Bachmann Jim, Lettmann Tobias, Doltsinis Nikos L
Institut für Festkörpertheorie, Westfälische Wilhelms-Universität Münster and Center for Multiscale Theory & Computation, Wilhelm-Klemm-Str. 10, 48149 Münster, Germany.
Phys Chem Chem Phys. 2021 Jun 2;23(21):12233-12250. doi: 10.1039/d1cp00674f.
Charge transport properties of a P3HT:DIPBI bulk heterojunction solar cell are modelled by kinetic Monte Carlo simulations based on a morphology obtained from coarse-grained molecular dynamics. Different methods for calculating the hopping integrals entering the charge transfer rates are compared and calibrated for hole transport in amorphous P3HT. The influence of intermolecular and intramolecular charge transfer on the total charge carrier mobility and hence the power conversion efficiency is investigated in detail. An analysis of the most probable pathways with low resistance for hole transport is performed, establishing a connection between charge mobility and morphology.
基于从粗粒度分子动力学获得的形态，通过动力学蒙特卡罗模拟对P3HT:DIPBI体异质结太阳能电池的电荷传输特性进行建模。比较并校准了计算进入电荷转移速率的跳跃积分的不同方法，以用于非晶态P3HT中的空穴传输。详细研究了分子间和分子内电荷转移对总电荷载流子迁移率以及功率转换效率的影响。对空穴传输中具有低电阻的最可能路径进行了分析，建立了电荷迁移率与形态之间的联系。
