Joint Studies of Perovskite Passivation strategies: The Theoretical Part of the Story
Lavrenty Gutsev a b, Pavel Troshin a c, Xueqing Xu d e, Yupeng Zheng e, Ramu Ramachandran b, Shuguang Cao d e, Zukang Chen d e, Shizi Luo d e
a Federal Research Center for Problems of Chemical Physics and Medicinal Chemistry of the Russian Academy of Sciences (FRC PCP MC RAS), Academician Semenov ave. 1, Chernogolovka, Moscow Region, 142432, Russian Federation
b Institute for Micromanufacturing, Louisiana Tech University, Ruston, LA 71272, United States
c Zhengzhou Research Institute, Harbin Institute of Technology, 26 Longyuan East 7th, Jinshui District, Zhengzhou, Henan Province, 450000, China
d School of Energy Science and Engineering, University of Science and Technology of China, Hefei
e Key Laboratory of Renewable Energy, Guangdong Provincial Key Laboratory of New and Renewable Energy Research and Development, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510640, P.R. China
Oral, Lavrenty Gutsev, presentation 123
Publication date: 6th February 2024

Considering the volatility of the modern global energy market as well as the serious environmental drawbacks of conventional fossil fuels there is a clear, urgent need for the development of alternative sources of energy. In this regard, the scientific community has taken great interest in iodine-based perovskites of the type APbI3 (A=Cs,MA,FA)  perovskite solar cells which are a  promising light harvesting material with high power conversion efficiencies a relatively low cost  of production but with serious drawbacks in terms of both extrinsic and intrinsic stability. The most unstable component of these materials are the surfaces, grain boundaries and interfaces. The perovskite layer can be kept relatively thin while still acting as an excellent photo absorber; however, such thin films means that much more of the perovskite is presented as a surface. There are many explanations for why the surface is unstable; however , defects are generally the most common explanation. As such, a novel strategy is to passivate the surface which yields the result of not only protecting the surface from intrinsic redox degradation but can also protect it from humidity, improve charge extraction and even make it significantly more flexible. This multitude of benefits makes this strategy very promising and opens up perovskites to implementation in new applications such as wearable devices or semitransparent photovoltaics. However, despite the seeming simplicity of this strategy it still remains challenging to explain the differences between various passivants at a fundamental level. DFT can calculate a variety of observables; however, it has been quite difficult to identify which observables may correlate with the beneficial effects of passivants. The problem is that even passivants which are very similar may show varying effects. The chemistry which involves the passivants is quite complex and may involve the formation of 2D phase, protective hydrogen-bound passivant networks, redox chemistry and dipole-induced effects. Given that the material itself is quite dynamic this creates an exceptionally interesting and challenging problem for computational chemistry to interrogate. In this talk I will talk about a variety of passivation strategies which have been developed in close joint experimental-theoretical collaborations with a focus on the interpretive-theoretical side of the problem.

L.G. Gutsev acknowledges the Russian Science Foundation Grant № 19-73-30020P and The Chinese Academy of Sciences PIFI Fellowship for Visiting Scientists (2024VCC0012) for financially supporting the theoretical portion of this work. L.G. Gutsev thanks the Louisiana Optical Network Infrastructure (LONI) for the computational infrastructure used to complete these projects.

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