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L-Type Ligand-Assisted Acid-Free Synthesis of CsPbBr3 Nanocrystals with Near-Unity Photoluminescence Quantum Yield and High Stability
Nano Letters ( IF 9.6 ) Pub Date : 2019-05-22 00:00:00 , DOI: 10.1021/acs.nanolett.9b01666 Qixuan Zhong 1 , Muhan Cao 1 , Yafeng Xu 1 , Pengli Li 1 , Yong Zhang 1 , Huicheng Hu 1 , Di Yang 1 , Yong Xu 1 , Lu Wang 1 , Youyong Li 1 , Xiaohong Zhang 1 , Qiao Zhang 1
Nano Letters ( IF 9.6 ) Pub Date : 2019-05-22 00:00:00 , DOI: 10.1021/acs.nanolett.9b01666 Qixuan Zhong 1 , Muhan Cao 1 , Yafeng Xu 1 , Pengli Li 1 , Yong Zhang 1 , Huicheng Hu 1 , Di Yang 1 , Yong Xu 1 , Lu Wang 1 , Youyong Li 1 , Xiaohong Zhang 1 , Qiao Zhang 1
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X-type ligands, for example, the pair of oleylamine (OAm) and oleic acid (OA), have been widely used to prepare CsPbX3 nanocrystals (NCs). However, the proton exchange between coordinated OAm and OA may induce the detachment of ligands, resulting in poor performance after cleaning or long-time storage. Herein, density functional theory calculations predict that primary amines (L-type ligands) can stabilize a PbBrx-rich surface and yield a trap-free material with fully delocalized valence band maximum and conduction band minimum states, which can significantly improve the photophysical properties and stability of CsPbBr3 NCs. Along this prediction, a room-temperature reprecipitation method using L-type ligands (OAm, n-octylamine, or undecylamine) as the sole capping ligand has been developed to synthesize high-quality CsPbBr3 NCs with near-unity photoluminescence quantum yield and dramatically improved stability against purification and water treatment. The enhancement can be attributed to the strong binding of unprotonated amines to lead atoms and the effective surface passivation provided by the resulted PbBrx-rich surface, which are highly consistent with the theoretical predictions. This work not only offers an approach to synthesize high-quality perovskite NCs but also provides an in-depth understanding of the surface modification of CsPbX3 NCs for practical applications.
中文翻译：
L型配体辅助的无酸合成CsPbBr 3纳米晶体，具有近统一的光致发光量子产率和高稳定性
X型配体，例如一对油胺（OAm）和油酸（OA），已被广泛用于制备CsPbX 3纳米晶体（NCs）。但是，配位的OAm和OA之间的质子交换可能引起配体的脱离，导致清洗或长时间存储后性能不佳。本文中，密度泛函理论计算预测，伯胺（L型配体）可以稳定富含PbBr x的表面，并产生无陷阱的材料，其价带最大和导带最小状态完全离域，可以显着改善光物理性质CsPbBr 3 NC的稳定性和稳定性。根据这一预测，使用L型配体（OAm，n-辛基胺或十一烷基胺）作为唯一的封端配体已被开发出来，以合成高质量的CsPbBr 3 NC，具有接近统一的光致发光量子产率，并显着提高了对纯化和水处理的稳定性。增强可以归因于未质子化的胺与铅原子的牢固结合以及所得的富含PbBr x的表面提供的有效表面钝化，与理论预测高度一致。这项工作不仅提供了合成高质量钙钛矿NC的方法，而且还为实际应用提供了对CsPbX 3 NC的表面改性的深入了解。
更新日期：2019-05-22
中文翻译：
L型配体辅助的无酸合成CsPbBr 3纳米晶体，具有近统一的光致发光量子产率和高稳定性
X型配体，例如一对油胺（OAm）和油酸（OA），已被广泛用于制备CsPbX 3纳米晶体（NCs）。但是，配位的OAm和OA之间的质子交换可能引起配体的脱离，导致清洗或长时间存储后性能不佳。本文中，密度泛函理论计算预测，伯胺（L型配体）可以稳定富含PbBr x的表面，并产生无陷阱的材料，其价带最大和导带最小状态完全离域，可以显着改善光物理性质CsPbBr 3 NC的稳定性和稳定性。根据这一预测，使用L型配体（OAm，n-辛基胺或十一烷基胺）作为唯一的封端配体已被开发出来，以合成高质量的CsPbBr 3 NC，具有接近统一的光致发光量子产率，并显着提高了对纯化和水处理的稳定性。增强可以归因于未质子化的胺与铅原子的牢固结合以及所得的富含PbBr x的表面提供的有效表面钝化，与理论预测高度一致。这项工作不仅提供了合成高质量钙钛矿NC的方法，而且还为实际应用提供了对CsPbX 3 NC的表面改性的深入了解。
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