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Excitonic Instability in Ta2Pd3Te5 Monolayer

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arxiv 2401.01222 v4 pith:MNOYBRAH submitted 2024-01-02 cond-mat.mtrl-sci physics.comp-ph

Jingyu Yao , Haohao Sheng , Ruihan Zhang , Rongtian Pang , Jin-Jian Zhou , Quansheng Wu , Hongming Weng , Xi Dai
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Zhong Fang Zhijun Wang
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classification cond-mat.mtrl-sciphysics.comp-ph
keywords monolayerexcitonicta2pd3te5bandcalculationscompounddistortionfirst-principles
verification ladder T0 review T1 audit T2 compute T3 formal
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abstract

By systematic theoretical calculations, we have revealed an excitonic insulator (EI) in the Ta2Pd3Te5 monolayer. The bulk Ta2Pd3Te5 is a van der Waals (vdW) layered compound, whereas the vdW layer can be obtained through exfoliation or molecular-beam epitaxy. First-principles calculations show that the monolayer is a nearly zero-gap semiconductor with the modified Becke-Johnson functional. Due to the same symmetry of the band-edge states, the two-dimensional polarization $\alpha_{2D}$ would be finite as the band gap goes to zero, allowing for an EI state in the compound. Using the first-principles many-body perturbation theory, the GW plus Bethe-Salpeter equation calculation reveals that the exciton binding energy is larger than the single-particle band gap, indicating the excitonic instability. The computed phonon spectrum suggests that the monolayer is dynamically stable without lattice distortion. Our findings suggest that the Ta2Pd3Te5 monolayer is an excitonic insulator without structural distortion.

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Cited by 2 Pith papers

Reviewed papers in the Pith corpus that reference this work. Sorted by Pith novelty score. Full citation record

  1. Unusual Electron-Phonon Interactions in Highly Anisotropic Two-Dimensional $Ta_2$$Ni_3$$Te_5$

    cond-mat.mtrl-sci 2025-06 conditional novelty 5.0 of 10

    Angle-resolved Raman spectroscopy and density functional perturbation theory trace unusual four-fold Ag-mode polarization patterns in Ta2Ni3Te5 to anisotropic electron-phonon interactions.

  2. Diverse edge states of nanoribbons and excitonic insulator states of the monolayer Ta2Ni3Te5

    cond-mat.mtrl-sci 2025-05 reject novelty 5.0 of 10

    First-principles calculations predict tunable electronic and magnetic edge states in Ta2Ni3Te5 nanoribbons, and claim the monolayer is an excitonic insulator because model exciton binding exceeds the assumed gap.

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