Structural, electronic and vibrational properties of few-layer 2H-and 1T-TaSe2

Yan, Jia -An; Dela Cruz, Mack A.; Cook, Brandon G.; Varga, Kalman

doi:10.1038/srep16646

Title: Structural, electronic and vibrational properties of few-layer 2H-and 1T-TaSe₂

Journal Article · Mon Nov 16 00:00:00 EST 2015 · Scientific Reports

DOI:https://doi.org/10.1038/srep16646· OSTI ID:1287019

Yan, Jia -An ^[1]; Dela Cruz, Mack A. ^[1]; Cook, Brandon G. ^[2]; Varga, Kalman ^[3]

Towson Univ., Towson, MD (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Vanderbilt Univ., Nashville, TN (United States)

Two-dimensional metallic transition metal dichalcogenides (TMDs) are of interest for studying phenomena such as charge-density wave (CDW) and superconductivity. Few-layer tantalum diselenides (TaSe₂) are typical metallic TMDs exhibiting rich CDW phase transitions. However, a description of the structural, electronic and vibrational properties for different crystal phases and stacking configurations, essential for interpretation of experiments, is lacking. We present first principles calculations of structural phase energetics, band dispersion near the Fermi level, phonon properties and vibrational modes at the Brillouin zone center for different layer numbers, crystal phases and stacking geometries. Evolution of the Fermi surfaces as well as the phonon dispersions as a function of layer number reveals dramatic dimensionality effects in this CDW material. Lastly, our results indicate strong electronic interlayer coupling, detail energetically possible stacking geometries, and provide a basis for interpretation of Raman spectra.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1287019

Journal Information:: Scientific Reports, Vol. 5; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 37 works

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