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High-Temperature Equilibrium of 3D and 2D Chalcogenide Perovskites
Solar RRL ( IF 6.0 ) Pub Date : 2023-02-17 , DOI: 10.1002/solr.202201078
Prakriti Kayastha 1 , Devendra Tiwari 1, 2 , Adam Holland 3 , Oliver S. Hutter 1 , Ken Durose 4 , Lucy D. Whalley 1 , Giulia Longo 1
Solar RRL ( IF 6.0 ) Pub Date : 2023-02-17 , DOI: 10.1002/solr.202201078
Prakriti Kayastha 1 , Devendra Tiwari 1, 2 , Adam Holland 3 , Oliver S. Hutter 1 , Ken Durose 4 , Lucy D. Whalley 1 , Giulia Longo 1
Affiliation
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Chalcogenide perovskites have been recently proposed as novel absorber materials for photovoltaic applications. BaZrS3, the most investigated compound of this family, shows a high absorption coefficient, a bandgap of around 1.8 eV, and excellent stability. In addition to the 3D perovskite BaZrS3, the Ba–Zr–S compositional space contains various 2D Ruddlesden–Popper phases Ban + 1ZrnS3n + 1 (with n = 1, 2, 3) which have recently been reported. Herein, it is shown that at high temperature the Gibbs free energies of 3D and 2D perovskites are very close, suggesting that 2D phases can be easily formed at high temperatures. The product of the BaS and ZrS2 solid-state reaction, in different stoichiometric conditions, presents a mixture of BaZrS3 and Ba4Zr3S10. To carefully resolve the composition, X-ray diffraction, scanning electron microscopy, and energy-dispersive X-ray spectroscopy analysis are complemented with Raman spectroscopy. For this purpose, the phonon dispersions, and the consequent Raman spectra, are calculated for the 3D and 2D chalcogenide perovskites, as well as for the binary precursors. This thorough characterization demonstrates the thermodynamic limitations and experimental difficulties in forming phase-pure chalcogenide perovskites through solid-state synthesis and the importance of using multiple techniques to soundly resolve the composition of these materials.
中文翻译：
3D 和 2D 硫族化物钙钛矿的高温平衡
最近提出了硫族化物钙钛矿作为用于光伏应用的新型吸收材料。BaZrS 3是该家族中研究最多的化合物，具有高吸收系数、约 1.8 eV 的带隙和出色的稳定性。除了 3D 钙钛矿 BaZrS 3之外，Ba-Zr-S 组成空间还包含各种 2D Ruddlesden-Popper 相 Ba n + 1 Zr n S 3 n + 1（n = 1, 2, 3) 最近有报道。在此，显示在高温下 3D 和 2D 钙钛矿的吉布斯自由能非常接近，表明 2D 相可以在高温下轻松形成。BaS和ZrS 2固相反应的产物，在不同的化学计量条件下，呈现出BaZrS 3和Ba 4 Zr 3 S 10的混合物. 为了仔细解析成分，X 射线衍射、扫描电子显微镜和能量色散 X 射线光谱分析与拉曼光谱相辅相成。为此，计算了 3D 和 2D 硫族化物钙钛矿以及二元前体的声子色散和由此产生的拉曼光谱。这种彻底的表征证明了通过固态合成形成相纯硫族化物钙钛矿的热力学局限性和实验困难，以及使用多种技术彻底解决这些材料组成的重要性。
更新日期：2023-02-17
中文翻译：
3D 和 2D 硫族化物钙钛矿的高温平衡
最近提出了硫族化物钙钛矿作为用于光伏应用的新型吸收材料。BaZrS 3是该家族中研究最多的化合物，具有高吸收系数、约 1.8 eV 的带隙和出色的稳定性。除了 3D 钙钛矿 BaZrS 3之外，Ba-Zr-S 组成空间还包含各种 2D Ruddlesden-Popper 相 Ba n + 1 Zr n S 3 n + 1（n = 1, 2, 3) 最近有报道。在此，显示在高温下 3D 和 2D 钙钛矿的吉布斯自由能非常接近，表明 2D 相可以在高温下轻松形成。BaS和ZrS 2固相反应的产物，在不同的化学计量条件下，呈现出BaZrS 3和Ba 4 Zr 3 S 10的混合物. 为了仔细解析成分，X 射线衍射、扫描电子显微镜和能量色散 X 射线光谱分析与拉曼光谱相辅相成。为此，计算了 3D 和 2D 硫族化物钙钛矿以及二元前体的声子色散和由此产生的拉曼光谱。这种彻底的表征证明了通过固态合成形成相纯硫族化物钙钛矿的热力学局限性和实验困难，以及使用多种技术彻底解决这些材料组成的重要性。
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