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.