Schottky-barrier-free contacts with two-dimensional semiconductors by surface-engineered MXenes

Liu, Yuanyue; Xiao, Hai; Goddard, III, William A.

doi:10.1021/jacs.6b10834

Title: Schottky-barrier-free contacts with two-dimensional semiconductors by surface-engineered MXenes

Journal Article · Tue Nov 22 00:00:00 EST 2016 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.6b10834· OSTI ID:1347423

Liu, Yuanyue ^[1]; Xiao, Hai ^[1]; Goddard, III, William A. ^[1]

California Inst. of Technology (CalTech), Pasadena, CA (United States)

Two-dimensional (2D) metal carbides and nitrides, called MXenes, have attracted great interest for applications such as energy storage. Here we demonstrate their potential as Schottky-barrier-free metal contacts to 2D semiconductors, providing a solution to the contact-resistance problem in 2D electronics. Based on first principles calculations, we find that the surface chemistry strongly affects the Fermi level of MXenes: O termination always increases the work function with respect to that of bare surface, OH always decreases it, while F exhibits either trend depending on the specific material. This phenomenon originates from the effect of surface dipoles, which together with the weak Fermi level pinning, enable Schottky-barrier-free hole (or electron) injection into 2D semiconductors through van der Waals junctions with some of the O-terminated (or all the OH-terminated) MXenes. Furthermore, we suggest synthetic routes to control the surface terminations based on the calculated formation energies. Lastly, this study enhances the understanding of the correlation between surface chemistry and electronic/transport properties of 2D materials, and also gives practical predictions for improving 2D electronics.

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Research Organization:: California Institute of Technology (CalTech), Pasadena, CA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC)

Grant/Contract Number:: SC0014607; AC02-05CH11231

OSTI ID:: 1347423

Alternate ID(s):: OSTI ID: 1347424

Journal Information:: Journal of the American Chemical Society, Vol. 138, Issue 49; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 382 works

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