Improved phase stability of the CsPbI3 perovskite via organic cation doping

Literature Information

Publication Date 2019-05-03
DOI 10.1039/C9CP01211G
Impact Factor 3.676
Authors

Jiajia Zhang, Lei Yang, Yu Zhong, Hequn Hao, Mei Yang, Renyong Liu


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Abstract

We have studied the effect of organic cation doping with dimethylammonium (DMA+), ethylammonium (EA+), and guanidinium (GA+) on the properties of the CsPbI3 perovskite by performing first-principles calculations. It was found that these dopants, especially DMA+, can significantly improve the phase stability of the desired α phase of CsPbI3 by compressing the transition temperature between the photoactive α phase (cubic perovskite structure) and the photoinactive δ phase (orthorhombic structure). However, the incorporation of organic cations decreases the absorption coefficient of the CsPbI3 perovskite in the visible spectrum. The details of the improvement of the phase stability and the degradation of the optical properties arising from the organic dopants are revealed. Our results are valuable for developing stable and high performance hybrid perovskite photovoltaic materials.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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