High-performance and self-powered photodetectors from an S-scheme Cs2SnI2Cl2/Cs2TiI6 heterojunction: a DFT+NAMD study

Literature Information

Publication Date 2023-11-15
DOI 10.1039/D3CP04415G
Impact Factor 3.676
Authors

Ruiqin Li


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Abstract

The recently reported two-dimensional (2D) Ruddlesden–Popper perovskite materials exhibit a plethora of advantages, making them an ideal candidate for constructing high-performance photodetectors. The mixed 2D/3D Cs2SnI2Cl2/Cs2TiI6 heterojunction is an S-scheme heterojunction and has excellent light trapping ability. Due to the spontaneous transfer of carriers caused by different work functions, a built-in electric field is formed in the heterojunction and the self-powered capability is provided. Through the nonadiabatic molecular dynamics (NAMD) method, it is found that the heterojunction exhibits fast photoresponse, low losses and efficient carrier separation. In addition, biaxial compressive strain can not only broaden the photoresponse of the Cs2SnI2Cl2/Cs2TiI6 heterojunction in the near-infrared region and enhance the optical absorption coefficient of the heterojunction, but also enhance the self-powered ability of the heterojunction. Our discoveries present a highly effective avenue for the future development of high-performance, self-powered hybrid optoelectronic devices.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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