Intrinsic electrical transport properties of monolayer silicene and MoS2 from first principles

Xiaodong Li, Jeffrey T. Mullen, Zhenghe Jin, Kostyantyn M. Borysenko, M. Buongiorno Nardelli, and Ki Wook Kim
Phys. Rev. B 87, 115418 – Published 15 March 2013

Abstract

The electron-phonon interaction and related transport properties are investigated in monolayer silicene and MoS2 by using a density functional theory calculation combined with a full-band Monte Carlo analysis. In the case of silicene, the results illustrate that the out-of-plane acoustic phonon mode may play the dominant role unlike its close relative, graphene. The small energy of this phonon mode, originating from the weak sp2 π bonding between Si atoms, contributes to the high scattering rate and significant degradation in electron transport. In MoS2, the longitudinal acoustic phonons show the strongest interaction with electrons. The key factor in this material appears to be the Q valleys located between the Γ and K points in the first Brillouin zone as they introduce additional intervalley scattering. The analysis also reveals the potential impact of extrinsic screening by other carriers and/or adjacent materials. Finally, the effective deformation potential constants are extracted for all relevant intrinsic electron-phonon scattering processes in both materials.

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  • Received 22 January 2013

DOI:https://doi.org/10.1103/PhysRevB.87.115418

©2013 American Physical Society

Authors & Affiliations

Xiaodong Li1, Jeffrey T. Mullen2, Zhenghe Jin1, Kostyantyn M. Borysenko3, M. Buongiorno Nardelli4,5, and Ki Wook Kim1,*

  • 1Department of Electrical and Computer Engineering, North Carolina State University, Raleigh, North Carolina 27695-7911, USA
  • 2Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202, USA
  • 3Department of Physics, Texas Southern University, Houston, Texas 77004, USA
  • 4Department of Physics and Department of Chemistry, University of North Texas, Denton, Texas 76203, USA
  • 5CSMD, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

  • *kwk@ncsu.edu

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Issue

Vol. 87, Iss. 11 — 15 March 2013

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