Highly tunable band inversion in AB2X4 (A=Ge, Sn, Pb; B=As, Sb, Bi; X=Se, Te) compounds

Wang, Lin-Lin

doi:10.1103/physrevmaterials.6.094201

Title: Highly tunable band inversion in AB₂X₄ (A=Ge, Sn, Pb; B=As, Sb, Bi; X=Se, Te) compounds

Journal Article · Tue Sep 20 00:00:00 EDT 2022 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.6.094201· OSTI ID:1889420

^[1]

Ames Lab., Ames, IA (United States)

Topological materials have been discovered so far largely by searching for existing compounds in crystallographic databases, but there are potentially new topological materials with desirable features that have not been synthesized. One of the desirable features is high tunability resulting from the band inversion with a very small direct band gap, which can be tuned by changes in pressure or strain to induce a topological phase transition. Here, using density-functional theory (DFT) calculations, we have studied the septuple layered AB₂X₄ series compounds, where A=(Ge, Sn and Pb), B=(As, Sb and Bi), and X=(Se and Te). With the DFT thermodynamic stability validated by the already-reported compounds in these series, we predict stable Se compounds, which are not found in crystallographic database. Among them, we find that GeBi₂Se₄ and GeSb₂Se₄ having a small direct band gap at the Z point are very close to a strong topological insulator, which can be tuned by a moderate pressure to induce the band inversion. Importantly, the topological features with the small direct band gap are well isolated in both momentum and energy windows, which offers high tunability for studying the topological phase transition.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1889420

Report Number(s):: IS-J-10,901; TRN: US2310055

Journal Information:: Physical Review Materials, Vol. 6, Issue 9; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Highly tunable band inversion in AB2X4 (A=Ge, Sn, Pb; B=As, Sb, Bi; X=Se, Te) compounds

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Title: Highly tunable band inversion in AB₂X₄ (A=Ge, Sn, Pb; B=As, Sb, Bi; X=Se, Te) compounds