Material exploration via designing spatial arrangement of octahedral units: a case study of lead halide perovskites

Pengfei FU, Sanlue HU, Jiang TANG, Zewen XIAO

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Front. Optoelectron. ›› 2021, Vol. 14 ›› Issue (2) : 252-259. DOI: 10.1007/s12200-021-1227-z
RESEARCH ARTICLE
RESEARCH ARTICLE

Material exploration via designing spatial arrangement of octahedral units: a case study of lead halide perovskites

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Abstract

Halide perovskites have attracted tremendous attention as semiconducting materials for various optoelectronic applications. The functional metal-halide octahedral units and their spatial arrangements play a key role in the optoelectronic properties of these materials. At present, most of the efforts for material exploration focus on substituting the constituent elements of functional octahedral units, whereas designing the spatial arrangement of the functional units has received relatively little consideration. In this work, via a global structure search based on density functional theory (DFT), we discovered a metastable three-dimensional honeycomb-like perovskite structure with the functional octahedral units arranged through mixed edge- and corner-sharing. We experimentally confirmed that the honeycomb-like perovskite structure can be stabilized by divalent molecular cations with suitable size and shape, such as 2,2′-bisimidazole (BIM). DFT calculations and experimental characterizations revealed that the honeycomb-like perovskite with the formula of BIMPb2I6, synthesized through a solution process, exhibits high electronic dimensionality, a direct allowed bandgap of 2.1 eV, small effective masses for both electrons and holes, and high optical absorption coefficients, which indicates a significant potential for optoelectronic applications. The employed combination of DFT and experimental study provides an exemplary approach to explore prospective optoelectronic semiconductors via spatially arranging functional units.

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Keywords

lead halide perovskite / electronic dimensionality / functional octahedral units / optoelectronic properties / photodetector

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Pengfei FU, Sanlue HU, Jiang TANG, Zewen XIAO. Material exploration via designing spatial arrangement of octahedral units: a case study of lead halide perovskites. Front. Optoelectron., 2021, 14(2): 252‒259 https://doi.org/10.1007/s12200-021-1227-z

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Acknowledgments

This work was financially supported by the National Natural Science Foundation of China (NSFC) (Grant No. 51972130), Startup Fund of Huazhong University of Science and Technology, and Director Fund of Wuhan National Laboratory for Optoelectronics. The authors thank Prof. Kezhao Du in Fujian Normal University, China for the UV–Vis measurement, Yunpeng Yao in Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, China for providing experimental assistance toward photoresponse measurement, and Prof. Zhijun Ning in ShanghaiTech University, China for supporting the early-stage exploration.

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