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Synthesis,Structure and Elastic Properties of a New Hybrid Perovskite Material:[C6H14N2]KBr3

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【作者】 张明； 张红； 季丽君； 董利源； 陆培祥； 李伟；

【Author】 Muhammad Azeem;ZHANG Hong;JI Li-Jun;DONG Li-Yuan;LU Pei-Xiang;LI Wei;School of Physics and Wuhan National Laboratory for Optoelectronics,Huazhong University of Science and Technology;Hubei Key Laboratory of Optical Information and Pattern Recognition,Wuhan Institute of Technology;School of Materials Science and Engineering,Nankai University;

【通讯作者】 李伟;

【机构】 School of Physics and Wuhan National Laboratory for Optoelectronics,Huazhong University of Science and Technology； Hubei Key Laboratory of Optical Information and Pattern Recognition,Wuhan Institute of Technology； School of Materials Science and Engineering,Nankai University；

【摘要】 A new hybrid organic-inorganic perovskite（HOIP） material, [C6H14N2]KBr3, has been synthesized via hydrothermal method and fully characterized. [C6H14N2]KBr3 has a three-dimensional perovskite structure and crystalizes in a trigonal P3121 space group. The elastic properties of [C6H14N2]KBr3 were fully calculated via the density functional theory calculations, which reveal the elastic moduli（11.54～14.07 GPa）, shear moduli（4.56～5.68 GPa）, Poisson’s ratios（0.18～0.32）, bulk modulus（8.51 GPa） and acoustic velocity(2.57～2.74 kms-1). Additional nanoindentation experiments in the form of single-crystals confirmed the validity of our theoretical approach. [C6H14N2]KBr3 exhibits higher stiffness and thermal stability than the well-known photovoltaic CH3NH3PbI3, which makes it worthwhile for exploring optoelectronic properties.

【Abstract】 A new hybrid organic-inorganic perovskite（HOIP） material, [C6H14N2]KBr3, has been synthesized via hydrothermal method and fully characterized. [C6H14N2]KBr3 has a three-dimensional perovskite structure and crystalizes in a trigonal P3121 space group. The elastic properties of [C6H14N2]KBr3 were fully calculated via the density functional theory calculations, which reveal the elastic moduli（11.54～14.07 GPa）, shear moduli（4.56～5.68 GPa）, Poisson’s ratios（0.18～0.32）, bulk modulus（8.51 GPa） and acoustic velocity(2.57～2.74 kms-1). Additional nanoindentation experiments in the form of single-crystals confirmed the validity of our theoretical approach. [C6H14N2]KBr3 exhibits higher stiffness and thermal stability than the well-known photovoltaic CH3NH3PbI3, which makes it worthwhile for exploring optoelectronic properties.

【关键词】 hybrid perovskite； density functional theory； elastic properties； acoustic velocity； nanoindentation；
【Key words】 hybrid perovskite； density functional theory； elastic properties； acoustic velocity； nanoindentation；
【基金】 supported by the National Natural Science Foundation of China(21571072)
  • 【文献出处】 Chinese Journal of Structural Chemistry ,结构化学(英文版) , 编辑部邮箱 ,2020年01期
  • 【分类号】TB34
  • 【下载频次】35
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