Temperature-driven phase transition and transition dipole moment of two-dimensional (BA)2CsPb2Br7 perovskite

文献情報

出版日 2021-07-05

DOI 10.1039/D1CP01941D

インパクトファクター 3.676

著者

Yajing Wang, Qilin Song, Wenjing Hu, Dan Wang, Lin Peng, Tingting Shi, Xiaolin Liu, Yanyan Zhu, Jia Lin

原文を見る

要旨

The structures of hybrid two-dimensional (2D) Ruddlesden–Popper (RP) phase-layered halide perovskite (BA)2CsPb2Br7 in the temperature range of 100 to 450 K were constructed and systematically investigated by first-principles calculations. The results showed that the perovskite materials were thermodynamically stable and exhibited the properties of direct band gap semiconductors in the temperature range of 100 to 400 K. However, a first-order phase transition occurred when the temperature was raised to 450 K, causing transformation of the orthorhombic to tetragonal space group. The absorption spectra and transition dipole moments of (BA)2CsPb2Br7 were discussed at the temperature range of 300 to 450 K. A large dipole transition matrix element P2 is observed at 300 K, which implies that the emissive property of the 2D RP phase-layered perovskite (BA)2CsPb2Br7 is less affected by thermal quenching at room temperature. This highlights the potential of 2D layered halide perovskites for large-area and low-cost light-emitting diodes.

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.