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arXiv · 2503.12119

Photostriction Facilitates Relaxation of Lattice Distortion in Two-Dimensional Perovskites

Jin Zhang·Kun Yang·Jianxin Yu·Jia Zhang·Sheng Meng·Xinghua Shi·Wei-Hai Fang
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Abstract

The photostriction effect, a light-induced mechanical deformation in materials, originates from the intricate interplay between lattice structure and electronic excitation. In photovoltaic semiconductors, this effect plays a crucial role in shaping non-equilibrium structural responses, yet its fundamental mechanism remains elusive. Here, we uncover lattice expansion and structural reconfiguration in two-dimensional (2D) perovskites driven by photoinduced excitation using first-principles calculations. Our findings reveal that the photoinduced carriers lead to a substantial lattice expansion by about 2%. The expanded lattice facilitates strain relaxation with the amplitude of 20% by increasing interatomic distances and reducing internal stresses, thereby enhancing structural stability. The lattice dynamics can be systematically engineered through photodoping density, unveiling a new pathway to modulate light-matter interactions in 2D perovskites. These insights not only advance the understanding of optically driven structural dynamics but also offer a guiding principle for optimizing next-generation high-efficiency photovoltaic devices and optoelectronics.

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Jin Zhang, Kun Yang, Jianxin Yu, Jia Zhang, Sheng Meng, Xinghua Shi, Wei-Hai Fang. 2025-03-15. Photostriction Facilitates Relaxation of Lattice Distortion in Two-Dimensional Perovskites. https://arxiv.org/abs/2503.12119

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