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arXiv · 2603.01094

Design of 2D V 6 S n Se 6-n Cl 6 (n=0, 2, 3, 5) with multilayer kagome lattice and ultrahigh electron mobility

Xing-Yu Wang·En-Qi Bao·Su-Yang Shen·Jun-Hui Yuan·Jiafu Wang
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Abstract

Two-dimensional (2D) kagome materials have attracted considerable attention due to their unique electronic properties. Based on first-principles calculations and employing the "1+3" design strategy, we designed a class of composition-tunable 2D multilayer kagome materials, V 6 S n Se 6-n Cl 6 , and identified four stable structures: V 6 Se 6 Cl 6 , V 6 S 2 Se 4 Cl 6 , V 6 S 3 Se 3 Cl 6 , and V 6 S 5 Se 1 Cl 6 . 2D V 6 S n Se 6-n Cl 6 possesses three kagome layers, two of which are vanadium-based kagome layers, and the other is a sulfur or selenium atomic layer. Electronic structure analysis reveals that 2D V 6 S n Se 6-n Cl 6 is a narrow direct-bandgap semiconductor with a bandgap ranging from 0.568 to 0.742 eV, and exhibits ultrahigh electron mobility up to 4*10 4 cm 2 V -1 s -1 . Orbital analysis further demonstrates that the bands contributed by the V-based kagome layers form flat bands and Dirac cones below the Fermi level, and show a relatively high Fermi velocity. In summary, 2D V 6 S n Se 6-n Cl 6 provides an excellent platform for kagome physics research and the fabrication of nanoelectronic devices, adaptable to various device scenarios.

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Xing-Yu Wang, En-Qi Bao, Su-Yang Shen, Jun-Hui Yuan, Jiafu Wang. 2026-03-01. Design of 2D V 6 S n Se 6-n Cl 6 (n=0, 2, 3, 5) with multilayer kagome lattice and ultrahigh electron mobility. https://arxiv.org/abs/2603.01094

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