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Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2017

Effect of electron doping on lattice instabilities in single-layer 1 H − TaS 2

Oliver R. Albertini
  • Fonction : Auteur
Amy Y. Liu
  • Fonction : Auteur
Matteo Calandra
Oliver Albertini
  • Fonction : Auteur
Amy Liu
  • Fonction : Auteur

Résumé

Recent ARPES measurements of single-layer 1H-TaS2 grown on Au(111) suggest strong electron doping from the substrate. In addition, STM/STS measurements on this system show suppression of the charge-density-wave (CDW) instability that occurs in bulk 2H-TaS2. We present results from ab initio DFT calculations of free-standing single-layer 1H-TaS2 to explore the effects of doping on the CDW. In the harmonic approximation, we find that a lattice instability along the Gamma-M line occurs in the undoped monolayer, consistent with the bulk 3x3 CDW ordering vector. Doping removes the CDW instability, in agreement with the experimental findings. The doping and momentum dependence of both the electron-phonon coupling and of the bare phonon energy (unscreened by metallic electrons) determine the stability of lattice vibrations. Electron doping also causes an expansion of the lattice, so strain is a secondary but also relevant effect.

Dates et versions

hal-02358097 , version 1 (11-11-2019)

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Citer

Oliver R. Albertini, Amy Y. Liu, Matteo Calandra, Oliver Albertini, Amy Liu. Effect of electron doping on lattice instabilities in single-layer 1 H − TaS 2. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2017, 95 (23), ⟨10.1103/PhysRevB.95.235121⟩. ⟨hal-02358097⟩
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