Proceedings of Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics (IPEROP24)
Publication date: 18th October 2023
High-throughput Screening of Ferroelectric Materials for Perovskite Solar Cells: A Combined First-principles Calculation and Experimental Study
Xiaofen Li,1 Shunning Li,2,* Jianbo Liu,1,* Baixin Liu1
1 Key laboratory of advanced materials (MOE), School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China
2 School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, China
Key words: Perovskite solar cells; first-principles calculations; ferroelectric materials
* represents corresponding author
Abstract: Perovskite solar cells have garnered significant attention in recent years due to their high photovoltaic conversion efficiency, low production cost, and adjustable band gap. However, further improving its performance and stability is crucial for commercialization. One promising approach is to incorporate novel ferroelectric materials, which have the potential to improve carrier separation and increase transport efficiency. We employed a high-throughput screening approach in conjunction with first-principles calculations. This allows us to systematically explore a vast materials space and identify candidates with desirable properties, such as appropriate band gaps, high dielectric constants, strong polarization strengths, high optical absorption coefficients, and low effective carrier masses. Our study successfully identified six promising candidate materials, three of which were experimentally synthesized using the cooling crystallization method. Computational and experimental results show that two of the three synthetic materials have the properties required for integration into perovskite solar cell structures, potentially leading to enhanced performance and stability. In conclusion, our identification and characterization of novel high-performance ferroelectric materials provide theoretical guidance for exploring other materials discovered through high-throughput screening. This opens up the possibility to design next generation high-performance and high-stability perovskite solar cells.
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