Citation: Azeem Muhammad, Hong ZHANG, Li-Jun JI, Li-Yuan DONG, Pei-Xiang LU, Wei LI. Synthesis, Structure and Elastic Properties of a New Hybrid Perovskite Material: [C₆H₁₄N₂]KBr₃[J]. Chinese Journal of Structural Chemistry, ;2020, 39(1): 174-181. doi: 10.14102/j.cnki.0254-5861.2011-2366 shu

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

Azeem Muhammad ^a ,
Hong ZHANG ^a ,
Li-Jun JI ^a ,
Li-Yuan DONG ^a ,
Pei-Xiang LU ^{a, b} ,
Wei LI ^{a, c,,}

a.
School of Physics and Wuhan National Laboratory for Optoelectronics, Huazhong University of Science and Technology, Wuhan 430074, China
b.
Hubei Key Laboratory of Optical Information and Pattern Recognition, Wuhan Institute of Technology, Wuhan 430205, China
c.
School of Materials Science and Engineering, Nankai University, Tianjin 300350, China

Corresponding author: Wei LI, wl276@nankai.edu.cn
Received Date: 11 March 2019
Accepted Date: 21 October 2019

Fund Project: the National Natural Science Foundation of China 21571072

Figures(4)

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.
- hybrid perovskite,
- density functional theory,
- elastic properties,
- acoustic velocity,
- nanoindentation
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Synthesis, Structure and Elastic Properties of a New Hybrid Perovskite Material: [C₆H₁₄N₂]KBr₃