Intrinsic defects in B-site columnar-ordered halide double perovskites Cs2AgPdBr5

Literature Information

Publication Date 2023-11-17
DOI 10.1039/D3CP04875F
Impact Factor 3.676
Authors

Wenjun Chu, Xinbo Ma, Zhenyu Li


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Abstract

Cs2AgPdBr5 is a new type of double perovskite with one-dimensional electronic dimensionality, which is expected to be a promising candidate of photovoltaic materials. Considering that defects usually exist in real materials, in this study, we investigate the intrinsic defect properties of Cs2AgPdBr5 from first principles. First, the phase diagram of Cs2AgPdBr5 is calculated. It turns out that its thermodynamic stable region is small, suggesting that the growth conditions should be carefully controlled to obtain high-quality samples. By systematically investigating the Fermi-level pinning behavior, we find that p-type Cs2AgPdBr5 can be obtained at an Ag-poor condition. At the same time, Pd2+i and Pd1+Ag are the only two deep-level recombination centers at 300 K. Therefore, if possible, the amount of palladium should be relatively small in the synthesis process. Our study provides guidance to obtain high-performance Cs2AgPdBr5 materials for photovoltaic applications.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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