Unravelling the band splitting origin in bulk and 2D distorted α-CsPbI3 perovskite

Literature Information

Publication Date 2023-12-05
DOI 10.1039/D3CP04558G
Impact Factor 3.676
Authors

Safieh Nazari, Fatemeh Mohammad Dezashibi, Nadia Babaei Bidmeshki


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Abstract

Organic–inorganic hybrid perovskites have demonstrated versatile functionalities for optoelectronic, spintronic, and other applications. This Research focuses on the impact of structural distortion on band splitting and spintronic properties of bulk and 2D α-CsPbI3 for the first time. CsI- and PbI2-slabs were considered to reveal the role of surface termination on band splitting. It was shown that displacements in different site symmetries can lead to various band splittings. Finally, to adjust the band splitting, the external field was considered. The results unravel the polarization compensation owing to the distortion.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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