Hidden Hypernetwork and Homology in Vitrification of Ionic Oxides

IF 8.7 1区化学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

ACS Materials Letters Pub Date : 2025-09-18 DOI:10.1021/acsmaterialslett.5c00848

Eui-Cheol Shin*, , , Rokyeon Kim, , , Sang-Hoon Lee, , and , Hyeon-Deuk Kim*,

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Abstract

Disorder in complex systems suppresses long-range order, yet correlated motifs can persist at medium-range order (MRO). In dense ionic networks, these patterns often evade conventional diffraction techniques. Here, we elucidate the hidden hypernetwork consisting of MRO and its role in the vitrification of In–Ga–Zn–O─a prototypical ionic oxide─using persistent homology. In the crystal, hypernetworks form two homological classes─D² (disk) and S¹ (loop)─depending on edge-sharing motifs. D² connectivity recovers after vitrification and governs electronic properties. The diversity of MRO in the amorphous phase converges to ∼10³ atoms, effectively representing the thermodynamic limit. The topological sensitivity based on the stability theorem indicates that Ga plays a key role in MRO reorganization during densification, accompanied by an increasing mobility gap. Our results demonstrate that glassy ionic oxide behavior is driven not by simple disorder but by a reorganized hypernetwork.

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离子氧化物玻璃化过程中的隐超网络与同源性

复杂系统的失序抑制了远程秩序，但相关基序可以维持在中程秩序（MRO）。在密集的离子网络中，这些模式经常逃避传统的衍射技术。在这里，我们利用持续同源性阐明了由MRO组成的隐藏超网络及其在in - ga - zn - o（一种典型的离子氧化物）的玻璃化中的作用。在晶体中，超网络根据边缘共享基元形成两个同构类D2（盘）和S1（环）。D2连通性在玻璃化后恢复并控制电子特性。非晶相中MRO的多样性收敛到~ 103个原子，有效地代表了热力学极限。基于稳定性定理的拓扑灵敏度表明，在致密化过程中，Ga在MRO重组中起着关键作用，并伴随着迁移率间隙的增大。我们的结果表明，玻璃离子氧化物的行为不是由简单的无序驱动的，而是由重组的超网络驱动的。

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来源期刊

ACS Materials Letters MATERIALS SCIENCE, MULTIDISCIPLINARY-

CiteScore

14.60

自引率

3.50%

发文量

261

期刊介绍： ACS Materials Letters is a journal that publishes high-quality and urgent papers at the forefront of fundamental and applied research in the field of materials science. It aims to bridge the gap between materials and other disciplines such as chemistry, engineering, and biology. The journal encourages multidisciplinary and innovative research that addresses global challenges. Papers submitted to ACS Materials Letters should clearly demonstrate the need for rapid disclosure of key results. The journal is interested in various areas including the design, synthesis, characterization, and evaluation of emerging materials, understanding the relationships between structure, property, and performance, as well as developing materials for applications in energy, environment, biomedical, electronics, and catalysis. The journal has a 2-year impact factor of 11.4 and is dedicated to publishing transformative materials research with fast processing times. The editors and staff of ACS Materials Letters actively participate in major scientific conferences and engage closely with readers and authors. The journal also maintains an active presence on social media to provide authors with greater visibility.