重新审视暴露表面特性对 MAPbI3 的稳定性和光电特性的影响。

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Chemphyschem Pub Date : 2024-11-05 DOI:10.1002/cphc.202400897
Bingdong Zhang, Ruiyang Shi, Hongke Ma, Kai Ma, Zhengyang Gao, Hao Li
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引用次数: 0

摘要

在这项工作中,利用密度泛函理论计算深入研究了 MAPbI3 (001) 的 MAI 端和 PbI2 端的稳定性和光电特性。为了研究暴露表面的稳定性,计算了水分子的吸附能、ab initio 分子动力学(AIMD)、均方位移(MSD)和 X 射线衍射(XRD)。与 MAI 端面相比,PbI2 端面的 MSD 大两个数量级。在 MAPbI3 的光电特性方面,研究了其带隙、吸收系数、联合态密度(JDOS)和介电常数。与 MAI 端面相比,水对 PbI2 端面光电性能的抑制作用更为显著。虽然水分子吸附在 MAI 端面的光电性能基本不变,但水分子的扩散降低了 MAPbI3 的光电性能。总的来说,MAI 端面的稳定性和光电特性都优于 PbI2 端面。因此,我们提倡在薄膜生产过程中关注 MAPbI3 的裸露表面,通过调整合成参数来制备 MAI 端面为主的薄膜,从而大幅提高 MAPbI3 的应用性能。
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Revisiting the exposed surface characteristics on the stability and photoelectric properties of MAPbI3.

In this work, the stability and photoelectric properties of the MAI-terminated and PbI2-terminated of MAPbI3 (001) were thoroughly investigated using density functional theory calculation. To study the stability of exposed surface, adsorption energy of water molecules, ab initio molecular dynamics (AIMD), mean square displacement (MSD) and X-ray diffraction (XRD) were calculated. MSD of PbI2-terminated surface is greater by two orders of magnitude compared to MAI-terminated surface. For the photoelectric properties of MAPbI3, the bandgap, absorption coefficients, joint density of states (JDOS) and dielectric constants were investigated. The inhibitory effect of water on the photoelectric performance for PbI2-terminated surface is more significant than that of MAI-terminated surface. Although the photoelectric properties of water molecules adsorption on MAI-terminated surface is basically unchanged, the diffusion of water molecules reduces the photoelectric properties of MAPbI3. Overall, the stability and photoelectric properties of MAI-terminated surface are superior to PbI2-terminated surface. Therefore, we advocate paying attention to the exposed surface of MAPbI3 during the thin film production process and adjusting synthesis parameters to prepare MAI-terminated surface dominated thin film, which should substantially improve the performance of MAPbI3 in the application.

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来源期刊
Chemphyschem
Chemphyschem 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
3.40%
发文量
425
审稿时长
1.1 months
期刊介绍: ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.
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