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arXiv · 1403.4389

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

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

We use density functional theory to calculate the electronic band structures, cohesive energies, phonon dispersions, and optical absorption spectra of two-dimensional In$_2$X$_2$ crystals, where X is S, Se, or Te. We identify two crystalline phases (alpha and beta) of monolayers of hexagonal In$_2$X$_2$, 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 In$_2$X$_2$) at hole concentrations $n_{\rm S}=6.86\times 10^{13}$ cm$^{-2}$, $n_{\rm Se}=6.20\times 10^{13}$ cm$^{-2}$, and $n_{\rm Te}=2.86\times 10^{13}$ cm$^{-2}$ for X=S, Se, and Te, respectively, for alpha-In$_2$X$_2$ and $n_{\rm S}=8.32\times 10^{13}$ cm$^{-2}$, $n_{\rm Se}=6.00\times 10^{13}$ cm$^{-2}$, and $n_{\rm Te}=8.14\times 10^{13}$ cm$^{-2}$ for beta-In$_2$X$_2$.

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V. Zolyomi, N. D. Drummond, V. I. Fal'ko. 2014-03-18. Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations. https://doi.org/10.1103/physrevb.89.205416

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