Report
Unveiling the impact of organic cation passivation on structural and optoelectronic properties of two-dimensional perovskites thin films
| العنوان: | Unveiling the impact of organic cation passivation on structural and optoelectronic properties of two-dimensional perovskites thin films |
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| المؤلفون: | Ribeiro, Israel C., Moraes, Pedro Ivo R., Bittencourt, Albert F. B., Da Silva, Juarez L. F. |
| المصدر: | Applied Surface Science, 2024, 161098, ISSN 0169-4332 |
| سنة النشر: | 2024 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Materials Science |
| الوصف: | Several organic cations have been used to passivate perovskite films; however, selecting the optimal cation remains challenging. In this work, we carried out density functional theory calculations to understand the effects induced by 17 different organic cations on the passivation (P-cations) of thin two-dimensional P2MAn-1PbnI3n+1 perovskites films, where n = 1 and 2. We found that the interactions between different types of P-cations and the inorganic slab affect the length and angles of the bonds within the inorganic framework (PbI6-octahedra). In general, the binding mechanism includes the interactions of organic cations with the inorganic framework, which leads to the accumulation of electron density within the halides, indicative of Bronsted--Lowry acid-base interactions. Oxygenated groups facilitate additional H-bond formation through -OH and -COOH groups, promoting the localization of the electron density between layers and improving the energetic stability of the system. Based on the results and analysis, we found that three P-cations might have higher potential for real-life applications, namely 4-fluorophenylethylammonium (FPEA), phenylethylammonium (PEA) and butylammonium (BtA). Comment: Keywords: Perovskites thin films; Organic cation passivation; MAPbI3-based layers; DFT; 2D materials |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1016/j.apsusc.2024.161098 |
| URL الوصول: | http://arxiv.org/abs/2409.01450 |
| رقم الانضمام: | edsarx.2409.01450 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1016/j.apsusc.2024.161098 |
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