基于 TPBi 取向控制 TPBi-FAPbI3 钙钛矿界面的界面性能：理论视角,The Journal of Physical Chemistry C

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基于 TPBi 取向控制 TPBi-FAPbI3 钙钛矿界面的界面性能：理论视角
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2023-11-14 , DOI: 10.1021/acs.jpcc.3c05408
Syed Muhammad Kazim Abbas Naqvi _{1,

2} , Yanan Zhu ₂ , Shuai Chang ₂

Affiliation

1,3,5-三(1-苯基-1H-苯并咪唑-2-基)苯(TPBi)作为一种流行的功能材料，已广泛应用于钙钛矿光学的电子传输层(ETL)。然而，通过有限的实验测量揭示界面形态和相互作用机制仍然很困难。众所周知，界面性能的优化对于实现高性能和稳定的钙钛矿器件至关重要。在本研究中，通过计算方法研究了不同取向的TPBi与甲脒碘化铅（FAPbI _{3 ）钙钛矿相互作用对电荷转移和结合能的影响及其对迁移率和稳定性等关键性能参数的影响。}我们的研究结果表明，15° TPBi 取向确保了 TPBi 和 FAPbI ₃钙钛矿之间的强电子耦合，从而提高了界面稳定性并增强了电荷转移动力学，从而改善了光生载流子提取，减少了复合，并可能提高了两种太阳能的器件效率电池和电致发光器件 (PeLED)。更深入地了解 TPBi-FAPbI ₃钙钛矿界面的电荷转移和结合能之间的 TPBi 取向，可为界面工程策略和稳定杂化钙钛矿材料的设计方面的未来研究进程提供启发。

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Manipulating Interfacial Performance of TPBi–FAPbI3 Perovskite Interfaces Based on TPBi Orientations: A Theoretical Perspective

1,3,5-Tris(1-phenyl-1H-benzimidazol-2-yl)benzene (TPBi), as a popular functional material, has been applied extensively in electron transport layers (ETL) of perovskite optics. However, revealing the interface morphology and the interaction mechanism via limited experimental measurements is still tough. As is known, the optimization of interfacial properties is imperative for achieving high-performance and stable perovskite devices. In this study, the impact on charge transfer and binding energy of different orientations of TPBi interacting with formamidinium lead iodide (FAPbI₃) perovskite and their influence on the key performance parameters such as mobility and stability are investigated by computational approaches. Our findings reveal that the 15° TPBi orientation ensures strong electronic coupling between TPBi and FAPbI₃ perovskite, which improves the interfacial stability and enhances the charge transfer kinetics, leading to improved photogenerated carrier extraction, decreased recombination, and potentially enhanced device efficiency of both solar cell and electroluminescent devices (PeLEDs). Gaining a deeper understanding of TPBi orientations between charge transfer and binding energy of TPBi–FAPbI₃ perovskite interfaces enlightens future research proceedings in both interface engineering strategies and the design of stable hybrid perovskite materials.

更新日期：2023-11-14

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