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

Research output: Contribution to journalJournal article


Article number195403
<mark>Journal publication date</mark>2/05/2013
<mark>Journal</mark>Physical Review B
Issue number19
Number of pages6
<mark>Original language</mark>English


We report density-functional-theory calculations of the electronic band structures and optical absorption spectra of two-dimensional crystals of Ga2X2 (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, nSe=6.13×1013 cm−2, and nTe=3.54×1013 cm−2.

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©2013 American Physical Society