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  • Letter

Charge density wave, superconductivity, and nontrivial topology in monolayer NbSi2As4

Xiuying Liu1, Kaiming Han1, ShuaiYu Wang1, Yapeng Wu1, Bing Zhang1, Guo-Jun Zhao1,2, Xiao-Ping Li1,2,3, Xing-Qiu Chen4,5,*, and Lei Wang1,3,6,†

  • *Contact author: xingqiu.chen@imr.ac.cn
  • †Contact author: lwang@imu.edu.cn

Phys. Rev. B 111, L140508 – Published 23 April, 2025

DOI: https://doi.org/10.1103/PhysRevB.111.L140508

Abstract

Charge density wave (CDW), superconductivity, nontrivial topology, and their interplay have garnered significant attention in condensed matter physics. In this Letter, we predicted α2−NbSi2As4 as a ground-state CDW candidate, combining with superconductivity and nontrivial topology within the two-dimensional (2D) MA2Z4 family. Using first-principles calculations, we systematically investigated its electronic structure, vibrational properties, CDW instability, and superconductivity. The α2−NbSi2As4 monolayer shares a similar crystal field with 2H−NbSe2, resulting in a comparable Fermi-surface topology that enables the formation of CDW. The CDW instability arises from the electron-phonon coupling between Nb-d orbitals and longitudinal acoustic phonons from the Nb-xy vibrational mode. Electron doping and tensile strain can suppress the CDW instability, leading to 2D superconductivity with critical temperatures of 5.73 and 5.11 K under 0.2 e−/f.u. and 2.3% strain, respectively. The strong hybridization between Nb-d and As-p orbitals causes the metallic band crossing the Fermi level to intersect with lower bands, forming six topologically nontrivial Dirac points as described by a three-band tight-binding model. This nontrivial topology coexists with both CDW and superconductivity within the same metallic band. The ground-state CDW in α2−NbSi2As4 monolayer offers a potential platform for exploring the interplay of many-body instabilities and topological physics.

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