ArticleACS omega2024
Large-Gap Quantum Spin Hall Insulators in Two-Dimensional Hafnium Halides: Unraveling the Impact of Strain and Substrate.
Article in ACS omega, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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6 authors.
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Abstract
Two-dimensional (2D) topological insulators (TIs) or quantum spin Hall (QSH) insulators, characterized by insulating 2D electronic band structures and metallic helical edge states protected by time-reversal symmetry, offer a platform for realizing the quantum spin Hall effect, making them promising candidates for future spintronic devices and quantum computing. However, observing a high-temperature quantum spin Hall effect requires large-gap 2D TIs, and only a few 2D systems have been experimentally confirmed to possess this property. In this study, we employ first-principles calculations, combined with a structural search based on an evolutionary algorithm, to predict a class of 2D QSH insulators in hafnium halides, namely, HfF, HfCl, and HfBr with sizable band gaps of 0.12, 0.19, and 0.38 eV. Their topological nontrivial nature is confirmed by a Z
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