Multiscale modelling of charge transport in P3HT:DIPBI bulk heterojunction organic solar cells.
Multiscale modelling of charge transport in P3HT:DIPBI bulk heterojunction organic solar cells.
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DOI：
10.1039/d1cp00674f
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发表时间：
2021-05
期刊：
影响因子：
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通讯作者：
Tobias Koch;Jim Bachmann;Tobias Lettmann;N. Doltsinis
中科院分区：
文献类型：
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作者：
Tobias Koch;Jim Bachmann;Tobias Lettmann;N. Doltsinis
电荷输运性质的P3HT：DIPBI体异质结太阳能电池的动力学Monte Carlo模拟的基础上获得的粗粒度分子动力学的形态。不同的方法来计算跳跃积分进入电荷转移速率进行了比较和校准的空穴输运在非晶P3HT。详细研究了分子间和分子内电荷转移对总载流子迁移率的影响，从而研究了功率转换效率。进行低电阻空穴传输的最可能的途径的分析，建立电荷迁移率和形态之间的连接。
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.