Density Functional Theory Study of Surface Stability and Phase Diagram of Orthorhombic CsPbI3

CsPbI3 has been recognized as a promising candidate for optoelectronic device applications. To further improve the efficiency of the devices, it is imperative to better understand the surface properties of CsPbI3, which affect charge carrier transport and defect formation properties. In this study,...

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Bibliographic Details
Published in:arXiv.org 2024-11
Main Authors: Li, Kejia, Wang, Mengen
Format: Article
Language:English
Subjects:
Bulk density
Carrier transport
Charge efficiency
Current carriers
Density functional theory
Optoelectronic devices
Phase diagrams
Stoichiometry
Surface energy
Surface properties
Surface stability
Transport properties
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Summary:CsPbI3 has been recognized as a promising candidate for optoelectronic device applications. To further improve the efficiency of the devices, it is imperative to better understand the surface properties of CsPbI3, which affect charge carrier transport and defect formation properties. In this study, we perform density functional theory calculations to explore the stability of the (001), (110), and (100) surfaces of orthorhombic CsPbI3, considering different stoichiometries and surface reconstructions. Our results show that, under the chemical potentials confined by the thermodynamically stable region of bulk CsPbI3, the CsI-terminated surfaces of (001) and (110) and the stoichiometric surface of (100) are stable. Among these three surfaces, the CsI-terminated (110) surface has the lowest surface energy and no mid-gap states, which benefits the transport properties of the material.
ISSN:2331-8422