Unraveling competing charge orders in monolayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>VTe</mml:mi> <mml:mn>2</mml:mn> </mml:msub> </mml:math>

Multiple charge density waves (CDWs) are observed in monolayer ${\mathrm{VTe}}_{2}$, but its modulated lattice and electronic structures remain less explored. Here, we identify $4\ifmmode\times\else\texttimes\fi{}4$, $2\sqrt{3}$ $\ifmmode\times\else\texttimes\fi{}$ $2\sqrt{3}$, and related stripe CDW phases of monolayer ${\mathrm{VTe}}_{2}$ and clarify their relative stability using first-principles calculations. On top of a $4\ifmmode\times\else\texttimes\fi{}4$ star-of-David (soD) phase showing unstable zone-center optical phonon modes, we find two lower-energy $4\ifmmode\times\else\texttimes\fi{}4$ distorted soD phases, preserving (or breaking) threefold rotational symmetry and having nontrivial ${Z}_{2}$ = 1 (or trivial) band topology, with simulated scanning tunneling microscopy patterns agreeing with experiments on samples with corresponding symmetry. We confirm their metallic CDW behaviors with distinct $k$-resolved gapping characters, and reveal the possible superimposition of a $4\ifmmode\times\else\texttimes\fi{}1$ stripe phase on the $4\ifmmode\times\else\texttimes\fi{}4$ order. The $2\sqrt{3}$ $\ifmmode\times\else\texttimes\fi{}$ $2\sqrt{3}$ phase featuring a continuous pattern of truncated triangle-shaped V clusters is less stable in energy than $4\ifmmode\times\else\texttimes\fi{}4$ phases, and behaves as a semimetal within semilocal functional, but as a small-gap semiconductor when including the nonlocal exchange interaction, in line with experiments. We further unravel the effects of charge doping and potential magnetic interactions on the energy sequence and precedence of different CDW phases. Our work provides important insights into the competing charge orders in monolayer ${\mathrm{VTe}}_{2}$, paving the way for future experiments and device designs.

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Publication Details

Journal
Physical review. B./Physical review. B
Published
2025-11-24
DOI
https://doi.org/10.1103/ggfw-ypkp
Primary Topic
2D Materials and Applications
Type
article
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Unraveling competing charge orders in monolayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>VTe</mml:mi> <mml:mn>2</mml:mn> </mml:msub> </mml:math>

Q W Wang, Chao-Sheng Lian, Fei Wang
Physical review. B./Physical review. B
2D Materials and Applications
article

Unraveling competing charge orders in monolayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>VTe</mml:mi> <mml:mn>2</mml:mn> </mml:msub> </mml:math>

Q W Wang, Chao-Sheng Lian, Fei Wang
article en

Abstract

Multiple charge density waves (CDWs) are observed in monolayer ${\mathrm{VTe}}_{2}$, but its modulated lattice and electronic structures remain less explored. Here, we identify $4\ifmmode\times\else\texttimes\fi{}4$, $2\sqrt{3}$ $\ifmmode\times\else\texttimes\fi{}$ $2\sqrt{3}$, and related stripe CDW phases of monolayer ${\mathrm{VTe}}_{2}$ and clarify their relative stability using first-principles calculations. On top of a $4\ifmmode\times\else\texttimes\fi{}4$ star-of-David (soD) phase showing unstable zone-center optical phonon modes, we find two lower-energy $4\ifmmode\times\else\texttimes\fi{}4$ distorted soD phases, preserving (or breaking) threefold rotational symmetry and having nontrivial ${Z}_{2}$ = 1 (or trivial) band topology, with simulated scanning tunneling microscopy patterns agreeing with experiments on samples with corresponding symmetry. We confirm their metallic CDW behaviors with distinct $k$-resolved gapping characters, and reveal the possible superimposition of a $4\ifmmode\times\else\texttimes\fi{}1$ stripe phase on the $4\ifmmode\times\else\texttimes\fi{}4$ order. The $2\sqrt{3}$ $\ifmmode\times\else\texttimes\fi{}$ $2\sqrt{3}$ phase featuring a continuous pattern of truncated triangle-shaped V clusters is less stable in energy than $4\ifmmode\times\else\texttimes\fi{}4$ phases, and behaves as a semimetal within semilocal functional, but as a small-gap semiconductor when including the nonlocal exchange interaction, in line with experiments. We further unravel the effects of charge doping and potential magnetic interactions on the energy sequence and precedence of different CDW phases. Our work provides important insights into the competing charge orders in monolayer ${\mathrm{VTe}}_{2}$, paving the way for future experiments and device designs.

Physical review. B./Physical review. BVol. 112(24)
Zhengzhou University (CN)
Openalex Percentile: Top 68%
2D Materials and Applications
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Unraveling competing charge orders in monolayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>VTe</mml:mi> <mml:mn>2</mml:mn> </mml:msub> </mml:math> — Q W Wang, Chao-Sheng Lian, et al. · Physical review. B./Physical review. B (2025) | TGRS Research Map | TGRS