Yang Kun, Kang Yuchong, Meng Sheng, Zhang Jin, Ma Wei
Ningxia Key Laboratory of Photovoltaic Materials, School of Materials and New Energy, Ningxia University, Yinchuan 750021, People's Republic of China.
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
Nano Lett. 2024 Apr 8. doi: 10.1021/acs.nanolett.4c00851.
Unlocking the restricted interlayer carrier transfer in a two-dimensional perovskite is a crucial means to achieve the harmonization of efficiency and stability in perovskite solar cells. In this work, the effects of conjugated organic molecules on the interlayer carrier dynamics of 2D perovskites were investigated through nonadiabatic molecular dynamics simulations. We found that elongated conjugated organic cations contributed significantly to the accelerated interlayer carrier dynamics, originating from lowered transport barrier and boosted π-p coupling between organic and inorganic layers. Utilizing conjugated molecules of moderate length as spacer cations can yield both superior efficiency and exceptional stability simultaneously. However, conjugated chains that are too long lead to structural instability and stronger carrier recombination. The potential of conjugated chain-like molecules as spacer cations in 2D perovskites has been demonstrated in our work, offering valuable insights for the development of high-performance perovskite solar cells.
解锁二维钙钛矿中受限的层间载流子转移是实现钙钛矿太阳能电池效率与稳定性协调统一的关键手段。在本工作中，通过非绝热分子动力学模拟研究了共轭有机分子对二维钙钛矿层间载流子动力学的影响。我们发现，拉长的共轭有机阳离子对加速层间载流子动力学有显著贡献，这源于传输势垒的降低以及有机层与无机层之间增强的π-p耦合。利用中等长度的共轭分子作为间隔阳离子能够同时产生优异的效率和卓越的稳定性。然而，过长的共轭链会导致结构不稳定以及更强的载流子复合。我们的工作证明了共轭链状分子作为二维钙钛矿间隔阳离子的潜力，为高性能钙钛矿太阳能电池的开发提供了有价值的见解。
