Monolayer MSi2N4 (M = Mo, W) has
been fabricated
and proposed as a promising channel material for field-effect transistors
(FETs) due to the high electron/hole mobility. However, the barrier
between the metal electrode and MSi2N4 will
affect device performance. Hence, it is desirable to reduce the barrier
for achieving high-performance electrical devices. Here, using density
functional theory (DFT) calculations, we systematically investigate
the electrical properties of the van der Waals (vdW) contacts formed
between MSi2N4 and two-dimensional (2D) metals
(XY2, X = Nb, Ta, Y = S, Se, Te). It is found that the
contact types and Schottky barrier height (SBH) of MSi2N4/XY2 can be effectively tuned by selecting
2D metals with different work functions (WFs). Specifically, n- and
p-type Schottky contacts and Ohmic contacts can be achieved in MSi2N4/XY2. Among them, MoSi2N4/H-NbS2, WSi2N4/H-XS2, and WSi2N4/H-NbSe2 present
Ohmic contacts due to the high WF of 2D metals. Notably, the pinning
factors of MSi2N4/XY2 are obviously
larger than those of the other 2D semiconductor/metal contacts, indicating
that the Fermi-level pinning (FLP) effect is weak in MSi2N4/XY2. Therefore, vdW stack engineering can
strongly weaken the FLP effect, making the Schottky barrier tunable
in MSi2N4/XY2 by choosing 2D metals
with different WFs. The results provide important insights into the
selection of appropriate electrodes and valuable guidance for the
development of MSi2N4-based 2D electronic devices
with high performance.