Interlayer Polarization Explains Slow Charge Recombination in Two-Dimensional Halide Perovskites by Nonadiabatic Molecular Dynamics SimulationClick to copy article linkArticle link copied!
- Jianfeng SuJianfeng SuDepartment of Mathematics and Physics, Luoyang Institute of Science and Technology, Luoyang 471023, P. R. ChinaMore by Jianfeng Su
- Qijing ZhengQijing ZhengICQD/Hefei National Laboratory for Physical Sciences at the Microscale, CAS Key Laboratory of Strongly-Coupled Quantum Matter Physics, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, ChinaMore by Qijing Zheng
- Yongliang Shi*Yongliang Shi*Email: [email protected]ICQD/Hefei National Laboratory for Physical Sciences at the Microscale, CAS Key Laboratory of Strongly-Coupled Quantum Matter Physics, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, ChinaCenter for Spintronics and Quantum Systems, State Key Laboratory for Mechanical Behavior of Materials, School of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an, Shanxi 710049, ChinaMore by Yongliang Shi
- Jin Zhao*Jin Zhao*Email: [email protected]ICQD/Hefei National Laboratory for Physical Sciences at the Microscale, CAS Key Laboratory of Strongly-Coupled Quantum Matter Physics, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, ChinaDepartment of Physics and Astronomy, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United StatesCAS Center for Excellence in Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, P. R. ChinaMore by Jin Zhao
Abstract
Two-dimensional (2D) perovskites for applications in photovoltaics and optoelectronics are attracting a great deal of research interest. The nonradiative electron–hole (e–h) recombination is the major efficiency loss channel. Herein, we report a study of the thickness dependence of the e–h recombination dynamics in diamine-based 2D perovskite via ab initio NAMD. For multilayer structures, due to the emergence of spontaneous interlayer electric polarization, which is induced by the collective and correlated reorientation of methylammonium molecules, the electron and hole at the band edges are localized in different inorganic layers, suppressing the e–h recombination. Furthermore, a broad range of phonon excitation also inspired rapid pure dephasing related to the microscopic origin for longer recombination times. The combination of the two effects leads to the observation of a prolonged carrier lifetime in multilayer 2D perovskites, which is essential to understanding the nonradiative e–h recombination mechanism in such materials.
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