High-pressure polyhedral interaction in CsSnI3

IF 3.5 2区物理与天体物理 Q2 PHYSICS, APPLIED

Applied Physics Letters Pub Date : 2025-03-24 DOI:10.1063/5.0257590

Yujiao Cao, Jie Wei, Xiaogeng Huo, Youchun Wang, Ketao Yin

引用次数: 0

Abstract

In recent years, metal halide perovskites have attracted great interest in various applications because of their excellent properties. Here, we find pressure-induced transformations of edge-sharing Sn−I polyhedra to face-sharing Sn−I polyhedra and subsequently to quasi-two-dimensional layer Sn–I polyhedra in CsSnI3 semiconductor phases at 5.4 and 40 GPa. Our first-principles density functional theory calculations uncover that the phase transformation is due to the variation of Sn atomic coordination accompanied by the Sn–I polyhedral distortion. Both phases are indirect bandgap, which is smaller than the atmospheric phase. Further calculations show that intrapolyhedral Sn−Sn hybridization and interpolyhedral I–I coupling lead to the Sn–I polyhedral distortion. These findings will provide valuable insights into phase transformation of perovskites at high pressures.

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近年来，金属卤化物包晶石因其优异的性能在各种应用中引起了极大的兴趣。在这里，我们发现在 5.4 和 40 GPa 的压力诱导下，CsSnI3 半导体相中的共边 Sn-I 多面体转变为共面 Sn-I 多面体，随后又转变为准二维层 Sn-I 多面体。我们的第一原理密度泛函理论计算发现，相变是由于伴随着Sn-I多面体畸变的Sn原子配位变化引起的。这两种相都是间接带隙，小于大气相。进一步的计算表明，多面体内 Sn-Sn 杂化和多面体间 I-I 耦合导致了 Sn-I 多面体畸变。这些发现将为了解高压下包晶石的相变提供宝贵的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Applied Physics Letters 物理-物理：应用

CiteScore

6.40

自引率

10.00%

发文量

1821

审稿时长

1.6 months

期刊介绍： Applied Physics Letters (APL) features concise, up-to-date reports on significant new findings in applied physics. Emphasizing rapid dissemination of key data and new physical insights, APL offers prompt publication of new experimental and theoretical papers reporting applications of physics phenomena to all branches of science, engineering, and modern technology. In addition to regular articles, the journal also publishes invited Fast Track, Perspectives, and in-depth Editorials which report on cutting-edge areas in applied physics. APL Perspectives are forward-looking invited letters which highlight recent developments or discoveries. Emphasis is placed on very recent developments, potentially disruptive technologies, open questions and possible solutions. They also include a mini-roadmap detailing where the community should direct efforts in order for the phenomena to be viable for application and the challenges associated with meeting that performance threshold. Perspectives are characterized by personal viewpoints and opinions of recognized experts in the field. Fast Track articles are invited original research articles that report results that are particularly novel and important or provide a significant advancement in an emerging field. Because of the urgency and scientific importance of the work, the peer review process is accelerated. If, during the review process, it becomes apparent that the paper does not meet the Fast Track criterion, it is returned to a normal track.