Automatic High-Throughput Screening Scheme for Organic Photovoltaics: Estimating the Orbital Energies of Polymers from Oligomers and Evaluating the Photovoltaic Characteristics
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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DOI：
10.1021/acs.jpcc.7b08446
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发表时间：
2017-12
影响因子：
3.7
通讯作者：
Y. Imamura;M. Tashiro;Michio Katouda;M. Hada
中科院分区：
文献类型：
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作者：
Y. Imamura;M. Tashiro;Michio Katouda;M. Hada
对有机光伏材料进行理论研究对于轻松识别候选材料以及最终实现太阳能电池的高功率转换效率极有帮助。在这项研究中，开发了一种筛选有机光伏（OPV）材料的自动化方案。该方案主要包括三个步骤，即自动生成由给体和受体单元组成的噻吩类半导体聚合物、通过基于休克尔模型估算轨道能级以及评估光伏特性。数值评估证实，该筛选工具可应用于任何包含弥散函数的基组计算。对380种给体 - 受体型聚合物的研究表明，聚合物中的有效共轭长度和扭曲等几何效应会影响轨道能级，在筛选理想的OPV材料的方案中需要加以考虑。此外，光伏特性……
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 Huckel-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 affected the orbital levels and were important to consider in the scheme for screening an ideal OPV material. In addition, the photovoltaic characteristics...