4.6 Article

Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations

Journal

PHYSICAL REVIEW B
Volume 89, Issue 20, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.89.205416

Keywords

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Funding

  1. EC-FET European Graphene Flagship Project
  2. EPSRC Science and Innovation Award
  3. ERC Synergy Grant Hetero2D
  4. Royal Society Wolfson Merit Award
  5. Marie Curie project CARBOTRON
  6. EPSRC [EP/K000225/1]
  7. EPSRC [EP/G035954/1, EP/K000209/1, EP/K000225/1] Funding Source: UKRI
  8. Engineering and Physical Sciences Research Council [EP/G035954/1, EP/M507015/1, EP/K000209/1, EP/K000225/1] Funding Source: researchfish

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We use density functional theory to calculate the electronic band structures, cohesive energies, phonon dispersions, and optical absorption spectra of two-dimensional In2X2 crystals, where X is S, Se, or Te. We identify two crystalline phases (alpha and beta) of monolayers of hexagonal In2X2, and show that they are characterized by different sets of Raman-active phonon modes. We find that these materials are indirect-band-gap semiconductors with a sombrero-shaped dispersion of holes near the valence-band edge. The latter feature results in a Lifshitz transition (a change in the Fermi-surface topology of hole-doped In2X2) at hole concentrations n(S) = 6.86 x 10(13) cm(-2), n(Se) = 6.20 x 10(13) cm(-2), and n(Te) = 2.86 x 10(13) cm(-2) for X= S, Se, and Te, respectively, for alpha-In2X2 and n(S) = 8.32 x 10(13) cm(-2), n(Se) = 6.00 x 10(13) cm(-2), and n(Te) = 8.14 x 10(13) cm(-2) for beta-In2X2.

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