Elastic properties and thermal expansion of lead-free halide double perovskite Cs2AgBiBr6

doi:10.1016/j.commatsci.2017.09.014

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	Elastic properties and thermal expansion of lead-free halide double perovskite Cs2AgBiBr6
	Dong, LY; Sun, SJ; Deng, ZY; Li, W; Wei, FX; Qi, YJ; Li, YC; Li, XD; Lu, PX; Ramamurty, U; Li YC(李延春); Li XD(李晓东)
	2018
发表期刊	COMPUTATIONAL MATERIALS SCIENCE (IF:2.292[JCR-2016],2.376[5-Year])
ISSN	0927-0256
EISSN	1879-0801
卷号	141 页码:49-58
文章类型	Article
摘要	The elastic properties and thermal expansion behavior of lead-free halide double perovskite, Cs2AgBiBr6, were studied first with the aid of first principles calculations, which were followed by experimental characterization. The calculated full elastic constants enable the complete mapping of Young's and shear moduli, and Poisson's ratios of Cs2AgBiBr6 along all crystallographic orientations. Results show that significant anisotropy in them despite the fact that Cs2AgBiBr6 possesses cubic symmetry. Detailed structural analysis and a spring model were utilized to rationalize the observed anisotropy. Further, the theoretical results were validated by recourse to nanoindentation and high-pressure synchrotron powder X-ray diffraction experiments. The superior mechanical behavior of Cs2AgBiBr6 over the hybrid bromide analogues, MAPbBr(3) (MA = CH3NH3+), were attributed to the higher framework stiffness of the former, which is a result of the presence of relatively stronger Ag-Br and Bi-Br bonds in it. Variable temperature single crystal X-ray diffraction reveal linear and volumetric thermal expansion coefficients to be about 20% lower than those of MAPbBr(3), again suggesting its higher framework rigidity. The superior stiffness, thermal expansion behavior, moisture stability, and nontoxicity of Cs2AgBiBr6 make it a strong candidate for potential applications in optoelectronics and photovoltaics. (C) 2017 Elsevier B.V. All rights reserved.
关键词	Lead-free halide double perovskite Elastic properties Thermal expansion Density functional theory
DOI	10.1016/j.commatsci.2017.09.014
关键词[WOS]	GENERALIZED GRADIENT APPROXIMATION ; CUBIC-TETRAGONAL TRANSITION ; METAL-ORGANIC FRAMEWORKS ; SOLAR-CELLS ; PHASE-TRANSITIONS ; PHOTOVOLTAIC APPLICATIONS ; MECHANICAL-PROPERTIES ; ELECTRONIC-PROPERTIES ; POPULATION ANALYSIS ; MOLECULAR-CRYSTALS
收录类别	SCI ; EI
语种	英语
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000414085600006
EI入藏号	20173804192113
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://ir.ihep.ac.cn/handle/311005/285491
专题	实验物理中心多学科研究中心
作者单位	中国科学院高能物理研究所
第一作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Dong, LY,Sun, SJ,Deng, ZY,et al. Elastic properties and thermal expansion of lead-free halide double perovskite Cs2AgBiBr6[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,141:49-58.
APA	Dong, LY.,Sun, SJ.,Deng, ZY.,Li, W.,Wei, FX.,...&李晓东.(2018).Elastic properties and thermal expansion of lead-free halide double perovskite Cs2AgBiBr6.COMPUTATIONAL MATERIALS SCIENCE,141,49-58.
MLA	Dong, LY,et al."Elastic properties and thermal expansion of lead-free halide double perovskite Cs2AgBiBr6".COMPUTATIONAL MATERIALS SCIENCE 141(2018):49-58.