Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 138, Issue 49, Pages 15853-15856Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.6b10834
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Funding
- Resnick Prize Postdoctoral Fellowship at Caltech
- DOE [DE-SC0014607]
- NSF [ACI-1053575]
- Office of Science of the U.S. DOE [DE-AC02-05CH11231]
- U.S. Department of Energy (DOE) [DE-SC0014607] Funding Source: U.S. Department of Energy (DOE)
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Two-dimensional (2D) metal carbides and nitrides, called MXenes, have attracted great interest for applications such as energy storage. We demonstrate their potential as Schottky-barrier-free metal contacts to 2D semiconductors, providing a solution to the contact resistance problem in 2D electronics. On the basis of first principles calculations, we find that the surface chemistry strongly affects Fermi level of MXenes: 0 termination always increases the work function with respect to that of bare surface, OH always decreases it, whereas 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 surface terminations based on calculated formation energies. This study enhances understanding of the correlation between surface chemistry and electronic/transport properties of 2D materials, and also gives predictions for improving 2D electronics.
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