Band structure and optical transitions in atomic layers of hexagonal gallium chalcogenides

V. Zólyomi, N. D. Drummond, V. I. Fal'Ko

    Research output: Contribution to journalArticlepeer-review

    Abstract

    We report density-functional-theory calculations of the electronic band structures and optical absorption spectra of two-dimensional crystals of Ga 2X2 (X= S, Se, and Te). Our calculations show that all three two-dimensional materials are dynamically stable indirect-band-gap semiconductors with a sombrero dispersion of holes near the top of the valence band. We predict the existence of Lifshitz transitions - changes in the Fermi-surface topology of hole-doped Ga2X2 - at hole concentrations nS=7.96×1013 cm-2, n Se=6.13×1013 cm-2, and nTe=3. 54×1013 cm-2.

    Original languageEnglish
    Article number195403
    JournalPhysical Review B - Condensed Matter and Materials Physics
    Volume87
    Issue number19
    DOIs
    Publication statusPublished - 2 May 2013

    Research Beacons, Institutes and Platforms

    • National Graphene Institute

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