期刊
PHYSICAL REVIEW B
卷 89, 期 20, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.89.205416
关键词
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资金
- EC-FET European Graphene Flagship Project
- EPSRC Science and Innovation Award
- ERC Synergy Grant Hetero2D
- Royal Society Wolfson Merit Award
- Marie Curie project CARBOTRON
- EPSRC [EP/K000225/1]
- EPSRC [EP/G035954/1, EP/K000209/1, EP/K000225/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/G035954/1, EP/M507015/1, EP/K000209/1, EP/K000225/1] Funding Source: researchfish
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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