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First principles electronic properties predictions of incommensurately layered 2D transition metal dichalcogenides

ORAL

Abstract

We present a first principles approach applicable to incommensurate, 2D layered materials with unique electronic properties. Using an improved “sandwich” variant of our Mismatched INterface Theory (MINT) [1], we present results for charge doping, interlayer coupling, strain, and distortions in the single-particle density of states for multilayered NbSe2 systems, contrasting our results with those for the related material NbS2. Our results indicate, for example, that proximity of these TMD systems to rare-earth chalcogen rocksalt 2D materials can dope the TMD by more than 0.1 electron per Nb and can increase the single-particle density of states near the Fermi level.

References

[1] Gerber, E. et al., Physical Review Letters 124, 106804 (2020). doi:10.1103/PhysRevLett.124.106804

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Presenters

  • Drake Niedzielski

    Cornell University

Authors

  • Drake Niedzielski

    Cornell University

  • Berit H Goodge

    Cornell University

  • Mekhola Sinha

    Johns Hopkins University

  • Tyrel M McQueen

    Johns Hopkins University, Department of Chemistry, The Johns Hopkins University

  • Lena F Kourkoutis

    Cornell University, School of Applied and Engineering Physics, Cornell University, Ithaca, NY 14853, United States.

  • Tomas A Arias

    Cornell University, Physics, Cornell University