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

Liu, Yuanyue and Xiao, Hai and Goddard, William A., III (2016) Schottky-barrier-free contacts with two-dimensional semiconductors by surface-engineered MXenes. Journal of the American Chemical Society, 138 (49). pp. 15853-15856. ISSN 0002-7863. doi:10.1021/jacs.6b10834.

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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. 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.

Item Type:Article
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URLURL TypeDescription Information
Liu, Yuanyue0000-0002-5880-8649
Xiao, Hai0000-0001-9399-1584
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2016 American Chemical Society. Received: October 17, 2016; Published: November 22, 2016. Y.L. thanks the support from Resnick Prize Postdoctoral Fellowship at Caltech. This research was funded by DOE DESC0014607. This work used computational resources sponsored by the DOE’s Office of Energy Efficiency and Renewable Energy and located at the National Renewable Energy Laboratory; the Extreme Science and Engineering Discovery Environment (XSEDE; supported by NSF Grant ACI-1053575); and the National Energy Research Scientific Computing Center (NERSC; a DOE Office of Science User Facility supported by the Office of Science of the U.S. DOE under Contract DE-AC02-05CH11231). The authors declare no competing financial interests.
Group:Resnick Sustainability Institute, JCAP
Funding AgencyGrant Number
Resnick Sustainability InstituteUNSPECIFIED
Department of Energy (DOE)DE-SC0014607
Department of Energy (DOE)DE-AC02-05CH11231
Issue or Number:49
Record Number:CaltechAUTHORS:20161123-091514649
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Official Citation:Schottky-Barrier-Free Contacts with Two-Dimensional Semiconductors by Surface-Engineered MXenes Yuanyue Liu, Hai Xiao, and William A. Goddard, III Journal of the American Chemical Society 2016 138 (49), 15853-15856 DOI: 10.1021/jacs.6b10834
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:72275
Deposited By: Tony Diaz
Deposited On:23 Nov 2016 18:33
Last Modified:11 Nov 2021 04:59

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