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双钙钛矿CsAgBiX（X = Cl、Br、I）的电学、弹性、热力学、光催化性能研究

study of electronic, elastic, thermodynamic, photocatalytic properties of double antiperovskite, CsAgBiX (X = Cl, Br, I).

作者信息

Sajid Laraib, Saeed M Usman, Mashadi S H, Abid S Sheryar, Pervaiz Shamiala, Ali Zeeshan, Alanazi Yousef Mohammed, Bacha Aziz-Ur-Rahim, Saeed Y

机构信息

Department of Physics, Abbottabad University of Science and Technology Abbottabad KPK Pakistan

Department of Computer Sciences, Abbottabad University of Science and Technology Abbottabad KPK Pakistan.

出版信息

RSC Adv. 2024 Nov 5;14(48):35348-35359. doi: 10.1039/d4ra05661b. eCollection 2024 Nov 4.

DOI:10.1039/d4ra05661b
PMID:39502178
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11537014/
Abstract

In this paper, we use density functional theory (DFT) using full-potential linearized augmented plan wave plus local orbital method (FP-LAPW + lo). The structural, electronic, optical, photocatalytic, mechanical, vibrational, and thermodynamical behaviors of new double antiperovskite (DAP) CsAgBiX (X = Cl, Br, I) were studied. The band structure was calculated with and without spin orbit coupling (SOC). Using the TB-mBJ approach (Hybrid) revealed bandgap values of 1.504 eV, 1.491 eV, and 1.392 eV for CsAgBiCl, CsAgBiBr, and CsAgBiI, respectively. Optical characteristics were studied to ascertain the light absorbing ability of CsAgBiX. The elastic and vibrational (phonon) properties demonstrate that CsAgBiCl and CsAgBiBr are stable but CsAgBiI is not. The calculated optimal bandgap and high absorption coefficient of CsAgBiCl and CsAgBiBr, suggest their potential for solar cell applications. Moreover, our photocatalytic results suggest that these materials have high oxidizing capacity that can be used to efficiently produce oxygen cheaply using solar water splitting.

摘要

在本文中，我们使用全势线性缀加平面波加局域轨道方法（FP-LAPW + lo）的密度泛函理论（DFT）。研究了新型双钙钛矿（DAP）CsAgBiX（X = Cl、Br、I）的结构、电子、光学、光催化、力学、振动和热力学行为。计算了有无自旋轨道耦合（SOC）时的能带结构。使用TB-mBJ方法（杂化）得到CsAgBiCl、CsAgBiBr和CsAgBiI的带隙值分别为1.504 eV、1.491 eV和1.392 eV。研究了光学特性以确定CsAgBiX的光吸收能力。弹性和振动（声子）性质表明CsAgBiCl和CsAgBiBr是稳定的，但CsAgBiI不稳定。CsAgBiCl和CsAgBiBr计算得到的最佳带隙和高吸收系数表明它们在太阳能电池应用方面具有潜力。此外，我们的光催化结果表明，这些材料具有高氧化能力，可用于通过太阳能水分解廉价高效地产生氧气。

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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4355/11537014/1620fd2b1caa/d4ra05661b-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4355/11537014/b084985d2909/d4ra05661b-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4355/11537014/4a1007b76e8d/d4ra05661b-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4355/11537014/6e1875a22ea7/d4ra05661b-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4355/11537014/e2fbe6c21185/d4ra05661b-f10.jpg
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2
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J Phys Condens Matter. 2023 Jun 2;35(35). doi: 10.1088/1361-648X/acd831.
3
Mixed-Dimensional van der Waals Heterostructure for High-Performance and Air-Stable Perovskite Nanowire Photodetectors.用于高性能和空气稳定钙钛矿纳米线光电探测器的混合维度范德华异质结构。
ACS Appl Mater Interfaces. 2022 Dec 14;14(49):55183-55191. doi: 10.1021/acsami.2c15139. Epub 2022 Dec 5.
4
Scrutinized the inherent spin half-metallicity and thermoelectric response of f-electron-based RbMO (M = Np, Pu) perovskites: a computational assessment.研究基于f电子的RbMO（M = Np，Pu）钙钛矿的固有自旋半金属性和热电响应：一项计算评估。
Sci Rep. 2022 Nov 14;12(1):19476. doi: 10.1038/s41598-022-22633-y.
5
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