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    Rights statement: ©2014 American Physical Society

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

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Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations. / Zolyomi, V.; Drummond, N. D.; Falko, Vladimir.
In: Physical review B, Vol. 89, No. 20, 205416, 14.05.2014.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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Zolyomi, V, Drummond, ND & Falko, V 2014, 'Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations', Physical review B, vol. 89, no. 20, 205416. https://doi.org/10.1103/PhysRevB.89.205416

APA

Zolyomi, V., Drummond, N. D., & Falko, V. (2014). Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations. Physical review B, 89(20), Article 205416. https://doi.org/10.1103/PhysRevB.89.205416

Vancouver

Zolyomi V, Drummond ND, Falko V. Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations. Physical review B. 2014 May 14;89(20):205416. doi: 10.1103/PhysRevB.89.205416

Author

Zolyomi, V. ; Drummond, N. D. ; Falko, Vladimir. / Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations. In: Physical review B. 2014 ; Vol. 89, No. 20.

Bibtex

@article{714567bdb25b41cda3d3a0d768500845,
title = "Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations",
abstract = "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.",
keywords = "GENERALIZED GRADIENT APPROXIMATION, INSE, HETEROSTRUCTURES, TRANSISTORS, NANOSHEETS, GRAPHENE, MOS2, GASE",
author = "V. Zolyomi and Drummond, {N. D.} and Vladimir Falko",
note = "{\textcopyright}2014 American Physical Society",
year = "2014",
month = may,
day = "14",
doi = "10.1103/PhysRevB.89.205416",
language = "English",
volume = "89",
journal = "Physical review B",
issn = "1098-0121",
publisher = "AMER PHYSICAL SOC",
number = "20",

}

RIS

TY - JOUR

T1 - Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations

AU - Zolyomi, V.

AU - Drummond, N. D.

AU - Falko, Vladimir

N1 - ©2014 American Physical Society

PY - 2014/5/14

Y1 - 2014/5/14

N2 - 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.

AB - 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.

KW - GENERALIZED GRADIENT APPROXIMATION

KW - INSE

KW - HETEROSTRUCTURES

KW - TRANSISTORS

KW - NANOSHEETS

KW - GRAPHENE

KW - MOS2

KW - GASE

U2 - 10.1103/PhysRevB.89.205416

DO - 10.1103/PhysRevB.89.205416

M3 - Journal article

VL - 89

JO - Physical review B

JF - Physical review B

SN - 1098-0121

IS - 20

M1 - 205416

ER -