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

【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.更多还原

【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.更多还原