2023
DOI: 10.1002/pssr.202300376
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Large‐Gap Quantum Spin Hall State in Double‐Transition‐Metal Homologous Compounds of WSi2N4: A First‐Principles Study

Yanli Wang,
Yi Ding

Abstract: Recently, the MoSi2N4(MoN)4n homologous compounds have been synthesized, extending the MA2Z4 family materials to the superthick MA2Z4(MZ)n form. Herein, a first‐principles study on the double‐transition‐metal W2TiSi2N6 and related group VI–IV M2M′Si2N6 nanosheets is performed. Robust structural stability is affirmed in this W2TiSi2N6 nanosheet from the energetic, mechanical, dynamical, and thermal perspectives. Unlike the WSi2N4 and WSi2N4(WN)n systems, the W2TiSi2N6 nanosheet exhibits a semimetal behavior wit… Show more

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Cited by 2 publications
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“…11 As a novel family of 2D materials, MA 2 Z 4 has been surveyed theoretically. 12–19 The septuple-atomic-layer structure makes it possible to have different types of derivatives. The systems with diverse valence electrons have been predicted to be thermodynamically and dynamically stable.…”
Section: Introductionmentioning
confidence: 99%
“…11 As a novel family of 2D materials, MA 2 Z 4 has been surveyed theoretically. 12–19 The septuple-atomic-layer structure makes it possible to have different types of derivatives. The systems with diverse valence electrons have been predicted to be thermodynamically and dynamically stable.…”
Section: Introductionmentioning
confidence: 99%