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Uncovering Multiple Intrinsic Chiral Phases in (PEA)2PbI4 Halide Perovskites
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2023-05-18 , DOI: 10.1021/acs.jpclett.3c00685
Shahar Zuri 1 , Arthur Shapiro 1 , Leeor Kronik 2 , Efrat Lifshitz 1
Affiliation  

Two-dimensional (2D) halide perovskites offer a unique platform for investigating the ground state of materials possessing significant anharmonicity. In contrast to three-dimensional perovskites, their 2D counterparts offer substantially fewer degrees of freedom, resulting in multiple well-defined crystal structures. In this work, we thoroughly investigate the anharmonic ground state of the benchmark (PEA)2PbI4 compound, using complementary information from low-temperature X-ray diffraction (XRD) and photoluminescence spectroscopy, supported by density functional theory calculations. We extrapolate four crystallographic configurations from low-temperature XRD. These configurations imply that the ground state has an intrinsic disorder stemming from two coexisting chiral sublattices, each with a bioriented organic spacer molecule. We further show evidence that these chiral structures form unevenly populated ground states, portraying uneven anharmonicity, where the state population may be tuned by surface effects. Our results uncover a disordered ground state that may induce intrinsic grain boundaries, which cannot be ignored in practical applications.

中文翻译:

揭示 (PEA)2PbI4 卤化物钙钛矿中的多个内在手性相

二维 (2D) 卤化物钙钛矿为研究具有显着非谐性的材料的基态提供了一个独特的平台。与三维钙钛矿相比,它们的二维对应物提供的自由度要少得多,从而产生多个明确定义的晶体结构。在这项工作中,我们彻底研究了基准 (PEA) 2 PbI 4的非谐基态化合物,使用来自低温 X 射线衍射 (XRD) 和光致发光光谱的互补信息,并得到密度泛函理论计算的支持。我们从低温 XRD 推断出四种晶体结构。这些配置意味着基态具有源于两个共存的手性亚晶格的固有无序,每个手性亚晶格具有双取向有机间隔分子。我们进一步证明这些手性结构形成分布不均匀的基态,描绘了不均匀的非谐性,其中状态分布可以通过表面效应进行调整。我们的结果揭示了一种无序的基态,它可能会导致固有晶界,这在实际应用中是不容忽视的。
更新日期:2023-05-18
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