Elastic properties and thermal expansion of lead-free halide double perovskite Cs2AgBiBr6
文献类型：期刊论文
| 作者 | Qi, YJ; Dong, LY ; Sun, SJ; Wei, FX; Deng, ZY; Li, W; Li XD(李晓东); Li YC(李延春); Ramamurty, U; Lu, PX
|
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2018 |
| 卷号 | 141页码:49-58 |
| 关键词 | Lead-free halide double perovskite Elastic properties Thermal expansion Density functional theory |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2017.09.014 |
| 文献子类 | Article |
| 英文摘要 | 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. |
| 电子版国际标准刊号 | 1879-0801 |
| WOS关键词 | GENERALIZED GRADIENT APPROXIMATION ; CUBIC-TETRAGONAL TRANSITION ; METAL-ORGANIC FRAMEWORKS ; SOLAR-CELLS ; PHASE-TRANSITIONS ; PHOTOVOLTAIC APPLICATIONS ; MECHANICAL-PROPERTIES ; ELECTRONIC-PROPERTIES ; POPULATION ANALYSIS ; MOLECULAR-CRYSTALS |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000414085600006 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/285491]  |
| 专题 | 高能物理研究所_实验物理中心 高能物理研究所_多学科研究中心 |
| 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 | Qi, YJ,Dong, LY,Sun, SJ,et al. Elastic properties and thermal expansion of lead-free halide double perovskite Cs2AgBiBr6[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,141:49-58. |
| APA | Qi, YJ.,Dong, LY.,Sun, SJ.,Wei, FX.,Deng, ZY.,...&Li, YC.(2018).Elastic properties and thermal expansion of lead-free halide double perovskite Cs2AgBiBr6.COMPUTATIONAL MATERIALS SCIENCE,141,49-58. |
| MLA | Qi, YJ,et al."Elastic properties and thermal expansion of lead-free halide double perovskite Cs2AgBiBr6".COMPUTATIONAL MATERIALS SCIENCE 141(2018):49-58. |
入库方式： OAI收割
来源：高能物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。