Identification of a low-energy metastable 1T-type phase for monolayer VSe2

Lei, Bing-Hua; Singh, David J.

doi:10.1103/physrevb.104.125430

Title: Identification of a low-energy metastable 1T-type phase for monolayer VSe₂

Journal Article · Tue Sep 21 00:00:00 EDT 2021 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.104.125430· OSTI ID:1822160

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Univ. of Missouri, Columbia, MO (United States)

Elucidating the polymorphism of transition metal dichalcogenide layers and the interplay between structure and properties is a key challenge for the application of these materials. We identify a low-energy metastable phase of monolayer VSe₂ and elucidate its magnetic and electronic properties. This structure is distinct from the previously identified charge density wave (CDW) phase. However, while having rather distinct properties it is very close in energy to the CDW phase and is likely to be realized in experiments. Importantly, local bonding instabilities, as characterized by reconstruction of the electronic structure over a wide energy range, are important for this distortion, which includes both V off-centering in the octahedral coordination cages and a partial disproportionation into two distinct types of V. The phase does not have a ferromagnetic ground state. Furthermore, the results show that the physics of 1T–VSe₂ are richer than previously known with an interplay of Fermi surface instabilities and local bonding effects.

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Research Organization:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019114

OSTI ID:: 1822160

Journal Information:: Physical Review B, Vol. 104, Issue 12; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Identification of a low-energy metastable 1T-type phase for monolayer VSe2

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Title: Identification of a low-energy metastable 1T-type phase for monolayer VSe₂