一维pb基和sn基钙钛矿自俘获发光的差异及调控。

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Jun Luo, Zhi-Ming Luo, Biao Liu, Jun-Liang Yang and Meng-Qiu Cai
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引用次数: 0

摘要

一维(1D)钙钛矿由于其结构稳定性和自捕获发射而引起了人们的极大兴趣,其中锡基和铅基钙钛矿是主要焦点。然而,这两种类型的钙钛矿在发光性质上的相似性和差异性背后的原因尚未得到系统的探索。此外,它们的性质会受到外界因素的影响,如湿度、温度和光照,这些因素可能会引起晶格的细微膨胀或收缩。在本研究中,我们采用密度泛函理论(DFT)计算系统地研究了1D钙钛矿(C4N2H14)PbBr4和(C4N2H14)SnBr4的光学性质和结构稳定性的异同,以及应变对这些材料的影响。我们的研究结果表明,pb基钙钛矿的分子解离能高于sn基钙钛矿,并且在更大的晶格尺寸下,这两种体系的解离能都有所增加。在应变条件下,吸收能和发射能均呈规律性变化。这种趋势在锡基钙钛矿中更为明显,锡基钙钛矿的光学特性对应变更敏感,表明其具有更高的可调性。这种增强的灵敏度归因于sn基钙钛矿中更活跃的孤对电子,诱导更强的晶格畸变和电子-声子耦合。此外,应变工程可以有效地改变一维钙钛矿材料的载流子迁移率、光吸收和跃迁偶极矩,从而改善磷基发光和电致发光的应用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Differences and regulation of self-trapped luminescence in one-dimensional Pb-based and Sn-based perovskites†

Differences and regulation of self-trapped luminescence in one-dimensional Pb-based and Sn-based perovskites†

Differences and regulation of self-trapped luminescence in one-dimensional Pb-based and Sn-based perovskites†

One-dimensional (1D) perovskites have garnered significant interest due to their structural stability and self-trapped emission, with Sn-based and Pb-based perovskites being the primary focus. However, the reasons underlying the similarities and differences in the luminescent properties of these two types of perovskites remain unexplored in a systematic manner. Moreover, their properties can be influenced by external factors such as humidity, temperature, and illumination, which may induce subtle lattice expansions or contractions. In this study, we employ density functional theory (DFT) calculations to systematically investigate the similarities and differences in the optical properties and structural stability of 1D perovskites (C4N2H14)PbBr4 and (C4N2H14)SnBr4, as well as the effects of strain on these materials. Our results reveal that the molecular dissociation energy is higher for Pb-based perovskites than for their Sn-based counterparts, and both systems show increasing dissociation energies under greater lattice size. Under strain conditions, both the absorption and emission energies show a regular variation. This trend is more pronounced in Sn-based perovskites, whose optical characteristics are more sensitive to strain, indicating a higher degree of tunability. This enhanced sensitivity is attributed to the more active lone-pair electrons in Sn-based perovskites, inducing stronger lattice distortions and electron–phonon coupling. Furthermore, strain engineering can effectively modify the carrier mobility, optical absorption, and transition dipole moment of 1D perovskite materials, enabling improvements in both phosphor-based luminescence and electroluminescent applications.

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来源期刊
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
5.50
自引率
9.10%
发文量
2675
审稿时长
2.0 months
期刊介绍: 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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