Abnormal Phase Transition and Band Renormalization of Guanidinium-Based Organic-Inorganic Hybrid Perovskite

Han Li; Daniel Wines; Bin Chen; Kentaro Yumigeta; Yasir Mohammed Sayyad; Jan Kopaszek; Sui Yang; Can Ataca; Edward H. Sargent; Sefaattin Tongay

doi:10.1021/acsami.1c14521

Abnormal Phase Transition and Band Renormalization of Guanidinium-Based Organic-Inorganic Hybrid Perovskite

Han Li, Daniel Wines, Bin Chen, Kentaro Yumigeta, Yasir Mohammed Sayyad, Jan Kopaszek, Sui Yang, Can Ataca^*, Edward H. Sargent, Sefaattin Tongay

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

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 GuaPbI₃does not undergo a phase transition even up to high pressures (∼13 GPa) and its band gap monotonically reduces with pressure. In contrast, 2D Gua₂PbI₄exhibits 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 PbI₆octahedra in 2D Gua₂PbI₄owing 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.

Original language	English (US)
Pages (from-to)	44964-44971
Number of pages	8
Journal	ACS Applied Materials and Interfaces
Volume	13
Issue number	37
DOIs	https://doi.org/10.1021/acsami.1c14521
State	Published - Sep 22 2021

Funding

The authors acknowledge the use of facilities within the Eyring Materials Center at Arizona State University supported in part by NNCI-ECCS-1542160. Funding for the computational portion of this work was provided by the National Science Foundation through the Division of Materials Research under NSF DMR-1726213. S.T. acknowledges the support for synthesis efforts (NSF CMMI-182559 and CMMI-1933214), electrical characterization (ECCS 2052527), and excitonic characterization (DMR-2111812). S.Y. acknowledges ASU start-up fund and helpful discussion from Xiang Zhang at UC Berkeley.

Keywords

2D materials
DAC
high pressure
layered materials
perovskites

ASJC Scopus subject areas

General Materials Science

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title = "Abnormal Phase Transition and Band Renormalization of Guanidinium-Based Organic-Inorganic Hybrid Perovskite",

abstract = "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 GuaPbI3does not undergo a phase transition even up to high pressures (∼13 GPa) and its band gap monotonically reduces with pressure. In contrast, 2D Gua2PbI4exhibits 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 PbI6octahedra in 2D Gua2PbI4owing 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.",

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author = "Han Li and Daniel Wines and Bin Chen and Kentaro Yumigeta and Sayyad, {Yasir Mohammed} and Jan Kopaszek and Sui Yang and Can Ataca and Sargent, {Edward H.} and Sefaattin Tongay",

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AU - Li, Han

AU - Wines, Daniel

AU - Chen, Bin

AU - Yumigeta, Kentaro

AU - Sayyad, Yasir Mohammed

AU - Kopaszek, Jan

AU - Yang, Sui

AU - Ataca, Can

AU - Sargent, Edward H.

AU - Tongay, Sefaattin

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AB - 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 GuaPbI3does not undergo a phase transition even up to high pressures (∼13 GPa) and its band gap monotonically reduces with pressure. In contrast, 2D Gua2PbI4exhibits 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 PbI6octahedra in 2D Gua2PbI4owing 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.

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Abnormal Phase Transition and Band Renormalization of Guanidinium-Based Organic-Inorganic Hybrid Perovskite

Abstract

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