单轴拉伸下碘化铯锡包晶石的各向异性力学行为

IF 3.1 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Amith Adoor Cheenady, Krishna Rajan
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引用次数: 0

摘要

铅基金属卤化物过氧化物(MHPs)可广泛应用于太阳能电池、场效应晶体管、二极管和光电探测器。然而,由于其稳定性较差以及对毒性的担忧,无铅锡基 MHPs 成为了一种有前途的替代品。我们利用分子动力学(MD)模拟研究了单晶立方 CsSnI3(一种很有前途的无铅 MHP)在单轴拉力下的各向异性机械行为。在所研究的三种晶体取向中,[111]是最强的,表现出最高的极限应变,而[100]是最弱的。沿[100]方向的剪切应变局部化和非晶化发生在断裂之前,而沿[110]和[111]方向的应变局部化则直接导致断裂。我们还研究了嵌入式矩形裂纹形式的晶体缺陷对立方体 CsSnI3 各向异性力学行为的影响。结果发现,晶体缺陷的存在大大降低了机械特性的各向异性,在截然不同的加载晶体方向上,裂纹生长行为非常相似,应力-应变响应也几乎相同。最后,本研究测定的立方 CsSnI3 的极限强度和极限应变与之前基于 MD 研究测定的立方 CsPbI3 和 MAPbI3 相当或更高。因此,我们的研究支持立方 CsSnI3 作为常用立方 MHPs 的无铅替代品的适用性,而此处揭示的晶体缺陷敏感性则强调了控制缺陷对于获得性能可靠的稳健器件的重要性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Anisotropic mechanical behavior of cesium tin iodide perovskite subjected to uniaxial tension

Anisotropic mechanical behavior of cesium tin iodide perovskite subjected to uniaxial tension
Lead-based metal halide perovskites (MHPs) have wide-ranging applications as solar cells, field-effect transistors, diodes, and photodetectors. However, their poor stability and concerns about toxicity have enabled lead-free tin-based MHPs to emerge as a promising alternative. We utilize molecular dynamics (MD) simulations to investigate the anisotropic mechanical behavior of single-crystal cubic CsSnI3, a promising lead-free MHP, under uniaxial tension. Among the three investigated crystal orientations, [111] is found to be the strongest and to exhibit the highest ultimate strain while [100] is the weakest. While shear strain localization and amorphization precede fracture along [100], fracture directly follows strain localization along [110] and [111]. We also investigated the influence of a crystal defect, in the form of an embedded rectangular crack, on the anisotropic mechanical behavior of cubic CsSnI3. The presence of crystal defects is found to substantially reduce the anisotropy in mechanical properties, with very similar crack growth behavior and almost identical stress-strain response noted along starkly different crystal orientations of loading. Finally, the ultimate strengths and ultimate strains of cubic CsSnI3 determined here are comparable to or higher than those of cubic CsPbI3 and MAPbI3 determined in prior MD-based investigations. Thus, our study supports the applicability of cubic CsSnI3 as a lead-free alternative to commonly used cubic MHPs, while the sensitivity to crystal defects revealed here underlines the importance of defect control for obtaining robust devices with reliable properties.
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来源期刊
Physical Review Materials
Physical Review Materials Physics and Astronomy-Physics and Astronomy (miscellaneous)
CiteScore
5.80
自引率
5.90%
发文量
611
期刊介绍: Physical Review Materials is a new broad-scope international journal for the multidisciplinary community engaged in research on materials. It is intended to fill a gap in the family of existing Physical Review journals that publish materials research. This field has grown rapidly in recent years and is increasingly being carried out in a way that transcends conventional subject boundaries. The journal was created to provide a common publication and reference source to the expanding community of physicists, materials scientists, chemists, engineers, and researchers in related disciplines that carry out high-quality original research in materials. It will share the same commitment to the high quality expected of all APS publications.
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