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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Automatic High-Throughput Screening Scheme for Organic Photovoltaics: Estimating the Orbital Energies of Polymers from Oligomers and Evaluating the Photovoltaic Characteristics
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Automatic High-Throughput Screening Scheme for Organic Photovoltaics: Estimating the Orbital Energies of Polymers from Oligomers and Evaluating the Photovoltaic Characteristics

机译：用于有机光伏的自动高通量筛选方案：估算低聚物聚合物的轨道能量，评价光伏特性

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摘要

A theoretical search for organic photovoltaic materials is immensely helpful for easily identifying candidate materials and ultimately achieving high power conversion efficiencies for solar cells. In this study, an automatic scheme for screening organic photovoltaic (OPV) materials has been developed. This scheme mainly includes three steps, namely, the automatic generation of thiophene-based semiconducting polymers composed of donor and acceptor units, estimation of orbital levels by Heckel-based models, and an evaluation of photovoltaic characteristics. A numerical assessment confirmed that the screening tool could be applied to any calculations with a basis set that includes diffuse functions. An examination of 380 donor acceptor-type polymers demonstrated that the geometric effects such as effective conjugation length and distortion in the polymers important to consider in the scheme for screening an ideal OPV material. In addition, affected the orbital levels and were the photovoltaic characteristics were evaluated and promising acceptor units for photovoltaic materials were obtained. Thus, the proposed methodology was suitable for high-throughput screening of promising donor/acceptor units.
机译：对有机光伏材料的理论搜索是易于识别候选材料的非常有用，并最终实现太阳能电池的高功率转换效率。在该研究中，已经开发了一种用于筛选有机光伏（OPV）材料的自动方案。该方案主要包括三个步骤，即，自动产生由供体和受体单元组成的基于噻吩的半导体聚合物，通过基于Heckel的模型估计轨道水平，以及对光伏特性的评估。数值评估证实，屏蔽工具可以应用于具有基础集的任何计算，该计算包括漫反射功能。对380个施主受体型聚合物的检查证明了几何效应，例如在该聚合物中的有效缀合长度和变形，重要的是在用于筛选理想的OPV材料方案中考虑。此外，影响了轨道水平，并获得了光伏特性，并获得了光伏材料的接受器单元。因此，所提出的方法适用于有前途的供体/受体单元的高通量筛选。

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