DataVXACS Energy LettersPaper
journal article·2023-02-10Open access

Thermodynamic Origin of the Photostability of the Two-Dimensional Perovskite PEA2Pb(I1–xBrx)4

Zehua Chen, Haibo Xue, Geert Brocks, Peter A. Bobbert, Shuxia Tao

ACS Energy Letters· Volume 8· Issue 2
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Source abstract

Abstract

High Resolution Image Download MS PowerPoint Slide The two-dimensional (2D) mixed halide perovskite PEA 2 Pb(I 1– x Br x ) 4 exhibits high phase stability under illumination as compared to the three-dimensional (3D) counterpart MAPb(I 1– x Br x ) 3 . We explain this difference using a thermodynamic theory that considers the sum of a compositional and a photocarrier free energy. Ab initio calculations show that the improved compositional phase stability of the 2D perovskite is caused by a preferred I–Br distribution, leading to a much lower critical temperature for halide segregation in the dark than for the 3D perovskite. Moreover, a smaller increase of the band gap with Br concentration x and a markedly shorter photocarrier lifetime in the 2D perovskite reduce the driving force for phase segregation under illumination, enhancing the photostability.
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Research context

Electronic materials

OpenAlex topics: Perovskite Materials and Applications · 2D Materials and Applications · Solid-state spectroscopy and crystallography

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Materials Simulation and Modelling, Department of Applied Physics, Eindhoven University of Technology, 5600 MBEindhoven, The Netherlands

Center for Computational Energy Research, Department of Applied Physics, Eindhoven University of Technology, P.O. Box 513, 5600 MBEindhoven, The Netherlands

Computational Materials Science, Faculty of Science and Technology and MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AEEnschede, The Netherlands

Molecular Materials and Nanosystems, Eindhoven University of Technology, P.O. Box 513, NL-5600 MBEindhoven, The Netherlands

Funding

China Scholarship Council · Shell · Technische Universiteit Eindhoven · Nederlandse Organisatie voor Wetenschappelijk Onderzoek

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