First-principles calculations of defect structures in Sn perovskite solar cell materials
Suzune Omori a, Masanori Kaneko b, Koichi Yamashita b, Azusa Muraoka a
a Japan Women's University, 2-8-1,Mejirodai,Bunkyo-ku, Tokyo, Japan
b Yokohama City University
Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics
Proceedings of Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics (IPEROP23)
Kobe, Japan, 2023 January 22nd - 24th
Organizers: Seigo Ito, Hideo Ohkita and Atsushi Wakamiya
Poster, Suzune Omori, 083
Publication date: 21st November 2022

Perovskite solar cells have high energy conversion efficiency (25% in 2021) [1] and are attracting attention as one of the next generation solar cells that are expected to solve global energy problems. Although perovskite solar cells can be easily synthesized at low cost, typical compound materials contain toxic Pb, and there is a need to develop non-toxic and widely available perovskite solar cell materials from the viewpoint of practical use. In recent years, perovskites containing Sn and Ge, which have optoelectronic properties such as a small direct band gap and high carrier conductivity comparable to those of Pb-based perovskites, have been investigated as having great potential for practical applications. However, one drawback of Sn- and Ge-containing perovskites is that they are prone to defect structures that reduce photoelectric conversion efficiency [2]. The presence of defect levels in the band gap traps electrons and prevents smooth charge transfer, leading to carrier recombination, which is the cause of reduced photoelectric conversion efficiency. In this study, we analyze the defect structures of FASnI3 and FAGeI3 single perovskites and FA2SnGeI6 double perovskite using first-principles calculations to find clues for improving energy conversion efficiency.

This research is supported by NEDO project of "Research and Development Program for Promoting Innovative Clean Energy Technologies Through International Collaboration".

The computations were performed at the Research Center for Computational Science, Okazaki, Japan (Project: 22-IMS-C064) and the Center for Computational Materials Science, Institute for Materials Research, Tohoku University for the use of MASAMUNE-IMR (MAterials science Supercomputing system for Advanced MUlti-scale simulations towards NExt-generation-Institute for Materials Research).

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