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  • PhysRevB.89.205416

    Rights statement: ©2014 American Physical Society

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

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Article number205416
<mark>Journal publication date</mark>14/05/2014
<mark>Journal</mark>Physical review B
Issue number20
Number of pages8
Publication StatusPublished
<mark>Original language</mark>English


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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©2014 American Physical Society