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arXiv · 1302.6067

Band Structure and Optical Transitions in Atomic Layers of Hexagonal Gallium Chalcogenides

V. Zólyomi·N. D. Drummond·V. I. Fal'ko
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Abstract

We report density-functional-theory calculations of the electronic band structures and optical absorption spectra of two-dimensional crystals of Ga$_2$X$_2$ (X=S, Se, and Te). Our calculations show that all three two-dimensional materials are dynamically stable indirect-band-gap semiconductors with a Mexican-hat 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 Ga$_2$X$_2$---at hole concentrations $n_{S}=7.96\times 10^{13}$ cm$^{-2}$, $n_{Se}=6.13\times 10^{13}$ cm$^{-2}$, and $n_{Te}=3.54\times 10^{13}$ cm$^{-2}$.

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V. Zólyomi, N. D. Drummond, V. I. Fal'ko. 2013-02-25. Band Structure and Optical Transitions in Atomic Layers of Hexagonal Gallium Chalcogenides. https://doi.org/10.1103/physrevb.87.195403

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