Chemistries of Materials in Perovskite Solar Cells Revealed by Electronic-Structure Informatics
Manabu Sugimoto a, Jing-Shuang Dang b, Wei-Wei Wang b, Ryota Jono b, Hiroshi Segawa b
a Kumamoto University
b University of Tokyo, Japan, Japan
Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics
Proceedings of International Conference Asia-Pacific Hybrid and Organic Photovoltaics 2018 (AP-HOPV18)
Kitakyūshū-shi, Japan, 2018 January 28th - 30th
Organizers: Shuzi Hayase, Juan Bisquert and Hiroshi Segawa
Oral, Manabu Sugimoto, presentation 046
DOI: https://doi.org/10.29363/nanoge.ap-hopv.2018.046
Publication date: 27th October 2017

Computational studies on electronic structures of materials used in perovskite solar cells (PSCs) are reported. The main concern in this presentation is on chemical characteristics of metal-halide perovskite compounds, organic hole-transport materials, and their interface because carrier transports across these materials are considered to be the bottleneck in PSCs. We perform first-principles calculations at the density-functional-theory level and apply some cheminformatics methods in order to have better understanding and prediction of their chemistries. In the presentation, we will discuss the following four issues: (1) some electronic properties calculated by the DFT method can be used as descriptors of hole mobility in statistical analyses. Based on the informatics study, we suggest some organic compounds for efficient hole transport. (2) Pb-free perovskite-type compounds with a reasonably wide band gap are suggested on the basis of our own materials design, which is justified by the DFT calculations. (3) The rate constant of the photo-induced hole injection at interface are evaluated and is shown to be surface dependent. (4) Surface fabrication of metal halide perovskite by pi-conjugated molecules is expected to be useful to enhance carrier transport by removing harmful effects by lattice defects beneath the interface.

 

© FUNDACIO DE LA COMUNITAT VALENCIANA SCITO
We use our own and third party cookies for analysing and measuring usage of our website to improve our services. If you continue browsing, we consider accepting its use. You can check our Cookies Policy in which you will also find how to configure your web browser for the use of cookies. More info