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arXiv · 2408.14285

Kagome bands and magnetism in MoTe$_{2-x}$ kagome monolayers

Jiaqi Dai·Zhongqin Zhang·Zemin Pan·Cong Wang·Chendong Zhang·Zhihai Cheng·Wei Ji
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Abstract

Kagome lattices facilitate various quantum phases, yet in bulk materials, their kagome flat-bands often interact with bulk bands, suppressing kagome electronic characteristics for hosting these phases. Here, we use density-functional-theory calculations to predict the geometric and electronic structures, as well as the topological and magnetic properties, of a series of MoTe$_{2-x}$ kagome monolayers formed by mirror-twin-boundary (MTB) loops. We analyze ten MTB-loop configurations of varying sizes and arrangements to assess their impact on various properties. Within the intrinsic bandgap of MoTe$_{2}$, we identify two sets of kagome bands, primarily originating from in-plane and out-of-plane Mo d-orbitals at MTB-loop edges and -vertices, respectively. Three configurations exhibit superior stability, while three others show comparable stability. Among these, four display bandgaps and potentially non-zero Z$_{2}$ topological invariants, suggesting possible topological phases, while the remaining two are metallic and feature Stoner magnetization. These findings guide the design of kagome-based two-dimensional materials with tunable electronic, topological, and magnetic properties.

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Jiaqi Dai, Zhongqin Zhang, Zemin Pan, Cong Wang, Chendong Zhang, Zhihai Cheng, Wei Ji. 2024-08-28. Kagome bands and magnetism in MoTe$_{2-x}$ kagome monolayers. https://arxiv.org/abs/2408.14285

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