A Simple and Promising Prediction Model to Analyze the Optical Properties of Organic Photovoltaic Materials

Author:

Zhong Sijing12ORCID,Hsu Wenhao1,Chen Han1,Yang Tao1,Yi Jinglin1,Zhu Chunguang1,Yin Sen1,Li Zeqi1,Gao Liang3ORCID,Lin Jiaping3ORCID,Ying Lei1,Li Ning14ORCID

Affiliation:

1. Institute of Polymer Optoelectronic Materials and Devices Guangdong Basic Research Center of Excellence for Energy & Information Polymer Materials State Key Laboratory of Luminescent Materials and Devices South China University of Technology Guangzhou 510640 P. R. China

2. Currently at Department of Materials University of Oxford Parks Road Oxford OX1 3PH UK

3. Shanghai Key Laboratory of Advanced Polymeric Materials Key Laboratory for Ultrafine Materials of Ministry of Education Frontiers Science Center for Materiobiology and Dynamic Chemistry School of Materials Science and Engineering East China University of Science and Technology Shanghai 200237 China

4. Guangdong Provincial Key Laboratory of Luminescence from Molecular Aggregates South China University of Technology Guangzhou 510640 P. R. China

Abstract

Optimizing light utilization is crucial in organic photovoltaics. Understanding the intricate connection between the optical properties and the chemical structure of organic materials is pivotal yet challenging in this regard. Herein, over 2800 published reports with a database of ≈300 organic non‐fullerene acceptors (NFAs) are surveyed and a mathematical model suitable for predicting and analyzing the optical properties of organic photovoltaic materials is established. The model is used to predict the optical properties of representative NFAs within experimental error, including four newly synthesized organic materials to validate the model. In addition, the reliability and applicability of the model through data transformation are demonstrated and it is found that the addition of double bonds and asymmetry in the chemical structure does not necessarily reduce the optical bandgap of organic materials. Based on the model, the strong noncovalent interaction is more significant than the weak noncovalent interaction and asymmetry on the reduction of the bandgap, which provides new insights into the design and development of organic photovoltaic materials with tunable optical properties.

Publisher

Wiley

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