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Abnormal Phase Transition and Band Renormalization of Guanidinium-Based Organic–Inorganic Hybrid Perovskite
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2021-09-14 , DOI: 10.1021/acsami.1c14521 Han Li 1 , Daniel Wines 2 , Bin Chen 3 , Kentaro Yumigeta 1 , Yasir Mohammed Sayyad 1 , Jan Kopaszek 1 , Sui Yang 2 , Can Ataca 2 , Edward H Sargent 3 , Sefaattin Tongay 1
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2021-09-14 , DOI: 10.1021/acsami.1c14521 Han Li 1 , Daniel Wines 2 , Bin Chen 3 , Kentaro Yumigeta 1 , Yasir Mohammed Sayyad 1 , Jan Kopaszek 1 , Sui Yang 2 , Can Ataca 2 , Edward H Sargent 3 , Sefaattin Tongay 1
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Low-dimensional organic–inorganic hybrid perovskites have attracted much interest owing to their superior solar conversion performance, environmental stability, and excitonic properties compared to their three-dimensional (3D) counterparts. Among reduced-dimensional perovskites, guanidinium-based perovskites crystallize in layered one-dimensional (1D) and two-dimensional (2D). Here, our studies demonstrate how the dimensionality of the hybrid perovskite influences the chemical and physical properties under different pressures (i.e., bond distance, angle, vdW distance). Comprehensive studies show that 1D GuaPbI3 does not undergo a phase transition even up to high pressures (∼13 GPa) and its band gap monotonically reduces with pressure. In contrast, 2D Gua2PbI4 exhibits an early phase transition at 5.5 GPa and its band gap follow nonmonotonic pressure response associated with phase transition as well as other bond angle changes. Computational simulations reveal that the phase transition is related to the structural deformation and rotation of PbI6 octahedra in 2D Gua2PbI4 owing to a larger degree of freedom of deformation. The soft lattice allows them to uptake large pressures, which renders structural phase transitions possible. Overall the results offer the first insights into how layered perovskites with different dimensionality respond to structural changes driven by pressure.
中文翻译：
胍基有机-无机杂化钙钛矿的异常相变和能带重整化
低维有机-无机杂化钙钛矿与三维（3D）钙钛矿相比，因其优越的太阳能转换性能、环境稳定性和激子特性而引起了广泛关注。在降维钙钛矿中，胍基钙钛矿以分层的一维 (1D) 和二维 (2D) 结晶。在这里，我们的研究证明了杂化钙钛矿的维度如何影响不同压力（即键距、角度、vdW 距离）下的化学和物理性质。综合研究表明，1D GuaPbI 3即使在高压（~13 GPa）下也不会发生相变，并且其带隙随压力单调减小。相比之下，2D Gua 2 PbI 4在 5.5 GPa 处表现出早期相变，其带隙遵循与相变以及其他键角变化相关的非单调压力响应。计算模拟表明，由于较大的变形自由度，相变与二维 Gua 2 PbI 4中 PbI 6八面体的结构变形和旋转有关。软晶格使它们能够承受很大的压力，这使得结构相变成为可能。总的来说，这些结果提供了对不同维度的层状钙钛矿如何响应压力驱动的结构变化的初步见解。
更新日期：2021-09-22
中文翻译：
胍基有机-无机杂化钙钛矿的异常相变和能带重整化
低维有机-无机杂化钙钛矿与三维（3D）钙钛矿相比，因其优越的太阳能转换性能、环境稳定性和激子特性而引起了广泛关注。在降维钙钛矿中，胍基钙钛矿以分层的一维 (1D) 和二维 (2D) 结晶。在这里，我们的研究证明了杂化钙钛矿的维度如何影响不同压力（即键距、角度、vdW 距离）下的化学和物理性质。综合研究表明，1D GuaPbI 3即使在高压（~13 GPa）下也不会发生相变，并且其带隙随压力单调减小。相比之下，2D Gua 2 PbI 4在 5.5 GPa 处表现出早期相变，其带隙遵循与相变以及其他键角变化相关的非单调压力响应。计算模拟表明，由于较大的变形自由度，相变与二维 Gua 2 PbI 4中 PbI 6八面体的结构变形和旋转有关。软晶格使它们能够承受很大的压力，这使得结构相变成为可能。总的来说，这些结果提供了对不同维度的层状钙钛矿如何响应压力驱动的结构变化的初步见解。
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