Elastic and electronic origins of strain stabilized photovoltaic γ-CsPbI3
文献信息
Zhigang Li, Yan Qin, Liyuan Dong, Kai Li, Yang Qiao, Wei Li
All-inorganic cesium lead triiodide (CsPbI3) perovskite has been widely researched due to its outstanding photovoltaic properties. At room temperature, there are two orthorhombic CsPbI3 phases (black γ-CsPbI3 perovskite and yellow δ-CsPbI3 non-perovskite). In this study, these two polymorphic structures have been studied via density functional theory calculations in respect to their electronic and elastic properties. Our calculation results give full mapping of Young's moduli of the γ-CsPbI3 structure for all crystallographic orientations, which reveal that the optimum directions for stabilizing the γ-CsPbI3via strain are approximately along 〈012〉. Moreover, we found that these two polymorphs have distinct stiffness along respective octahedral chains due to their different kinds of octahedral connections. Furthermore, the calculated band structures and density of states disclose that both phases have direct bandgaps, and the bandgap of δ-CsPbI3 is much wider due to its weak Pb 6p–I 5p antibonding coupling in the conduction band and low octahedral connectivity. Our findings provide fundamental elastic and electronic insights which are instructive for strain engineering of photovoltaic γ-CsPbI3.
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Physical Chemistry Chemical Physics

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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