Schottky-Barrier-Free Contacts with Two-Dimensional Semiconductors by Surface-Engineered MXenes

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• 作者：Yuanyue Liu ; Hai Xiao ; William A. Goddard III
• 刊名：Journal of the American Chemical Society
• 出版年：2016
• 出版时间：December 14, 2016
• 年：2016
• 卷：138
• 期：49
• 页码：15853-15856
• 全文大小：349K
• ISSN：1520-5126

文摘

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: O 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.