ABSTRACT

This report presents recent progress in computational modeling efforts on blend morphology of P3HT:PCBM-based bulk heterojunction (BHJ) thin-film organic solar cells (OSCs). Improving power conversion efficiency (PCE), developing cost-effective fabrication methods and designing suitable electron donor and acceptor materials have been the most critical issues related to organic solar cell research in the past decade. Mixtures of poly-(3-hexyl-thiophene) (P3HT) and phenyl-C₆₁-butyric acid methyl ester (PCBM) as electron-donor and electron-acceptor materials, respectively, have been widely investigated over the past decade. Despite the advances in experimental techniques, like atomic force microscopy (AFM), transmission (TEM) and scanning (SEM) electron microscopy and electron tomography, acquiring three-dimensional (3D) nanoscale morphological information from BHJ devices is challenging due to poor contrast in electron microscopy techniques of organic materials. Atomistic simulations are able to provide insights into the dynamics of blend morphology of OSCs and overcome the experimental challenges. In addition, coarse-grained molecular dynamics (CGMD) simulation is able to simulate structures approaching experimental length scales and processing conditions. Here we discuss about the insights that have been gained from classical atomistic simulations with an emphasis on CGMD modeling techniques developed in recent years. Effect of solution processing conditions and thermal annealing process on the morphology and dynamics of BHJ devices are reviewed as well. Finally, the future scope of molecular modeling efforts to tackle current and anticipated challenges in organic photovoltaic technologies are suggested, with a goal to identify the opportunities that remain open to be addressed by atomistic computations of OSCs.

摘要

本报告介绍了基于P3HT：PCBM的整体异质结（BHJ）薄膜有机太阳能电池（OSC）的混合形态的计算建模工作的最新进展。在过去的十年中，提高功率转换效率（PCE），开发具有成本效益的制造方法以及设计合适的电子供体和受体材料一直是与有机太阳能电池研究相关的最关键问题。聚（3-己基噻吩）（P3HT）和苯基C _61的混合物在过去十年中，分别将丁酸甲酯（PCBM）用作电子供体和电子受体材料。尽管诸如原子力显微镜（AFM），透射（TEM）和扫描（SEM）电子显微镜和电子断层扫描等实验技术取得了进步，但由于BHJ装置的对比度差，因此从BHJ设备获取三维（3D）纳米尺度形态学信息仍然具有挑战性。有机材料的电子显微镜技术。原子模拟能够洞察OSC的混合形态动力学，并克服实验挑战。此外，粗粒分子动力学（CGMD）模拟能够模拟接近实验长度尺度和加工条件的结构。在这里，我们讨论从经典原子模拟中获得的见解，重点是近年来开发的CGMD建模技术。综述了固溶处理条件和热退火工艺对BHJ器件的形貌和动力学的影响。最后，提出了应对有机光伏技术当前和预期挑战的分子建模工作的未来范围，其目的是确定仍然存在的机会，可以通过OSC的原子计算来解决。