Surface termination and strain-induced modulation of the structure and electronic properties in 2D perovskites (Cs2BCl4 & CsB2Cl5, B = Pb, Sn): a first-principles study

文献情報

出版日 2023-11-11

DOI 10.1039/D3CP04343F

インパクトファクター 3.676

著者

Kiran Yadav, Nirat Ray

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要旨

Two-dimensional (2D) halide perovskites have demonstrated impressive long-term stability and superior device performance as compared to their three-dimensional (3D) counterparts. The potential of 2D halide perovskites for advanced photovoltaic applications can be enhanced by an understanding of how external factors like strain could be used to tune their optoelectronic properties. This study explores the effects of biaxial strain on the structure and electronic transport properties of 2D halide perovskites, focusing on the lowest energy (001) surfaces of (Cs2BCl4 and CsB2Cl5, B = Pb or Sn) with CsCl and BCl2 terminations. Using first-principles calculations, we find that the lower energy CsCl terminated surface, resulting in Cs2BCl4, couples strongly with biaxial strain. This termination shows bandgap modulations from approximately 1.5 eV to 1.8 eV for Cs2PbCl4 and 1.2 eV to 1.5 eV for Cs2SnCl4 with biaxial strain. Within the acoustic deformation potential theory, we compute hole mobilities, and find substantial enhancements of approximately 80% for Pb-based and 50% for Sn-based systems, thereby emphasizing the potential of strain engineering to further optimize charge transport properties in 2D halide perovskites.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.