Dynamic Monte Carlo simulation for highly efficient polymer blend photovoltaics.
Dynamic Monte Carlo simulation for highly efficient polymer blend photovoltaics.
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DOI：
10.1021/jp907167u
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发表时间：
2010-01
期刊：
影响因子：
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通讯作者：
L. Meng;Y. Shang;Qikai Li;Yongfang Li;X. Zhan;Z. Shuai;R. G. Kimber;A. Walker
中科院分区：
文献类型：
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作者：
L. Meng;Y. Shang;Qikai Li;Yongfang Li;X. Zhan;Z. Shuai;R. G. Kimber;A. Walker
我们开发了一个模型系统的共混聚合物与供电子和接受电子的化合物。研究发现，当特征尺寸在10 nm左右时，能量转换效率达到最佳。采用第一反应方法对有机太阳能电池中激子的产生、扩散、界面解离、漂移、电极注入和电极收集电荷等关键过程进行了动态蒙特卡罗模拟。我们的模拟表明，在电荷迁移率和形态的最佳组合下，可以达到5%的功率转换效率（PCE）。该模型研究中使用的参数对应于新型聚合物（双（噻吩）-取代聚噻吩和聚（苝二酰亚胺-二噻吩））的共混物，其具有广泛的吸收和高迁移率。模拟得到了较好的I-V曲线，聚合物共混物的PCE可达2.2%，高于实验值（>.1 %），是迄今为止全聚合物太阳能电池的最佳实验结果之一。此外，还研究了PCE对电荷迁移率和材料结构的依赖关系。
We developed a model system for blend polymers with electron-donating and -accepting compounds. It is found that the optimal energy conversion efficiency can be achieved when the feature size is around 10 nm. The first reaction method is used to describe the key processes (e.g., the generation, the diffusion, the dissociation at the interface for the excitons, the drift, the injection from the electrodes, and the collection by the electrodes for the charge carries) in the organic solar cell by the dynamic Monte Carlo simulation. Our simulations indicate that a 5% power conversion efficiency (PCE) is reachable with an optimum combination of charge mobility and morphology. The parameters used in this model study correspond to a blend of novel polymers (bis(thienylenevinylene)-substituted polythiophene and poly(perylene diimide-alt-dithienothiophene)), which features a broad absorption and a high mobility. The I-V curves are well-reproduced by our simulations, and the PCE for the polymer blend can reach up to 2.2%, which is higher than the experimental value (>1%), one of the best available experimental results up to now for the all-polymer solar cells. In addition, the dependency of PCE on the charge mobility and the material structure are also investigated.