Screening ideal MXene electrodes for monolayer MoSe2: A first-principles study

Exploring proper electrodes with low-resistance contacts is vital for promoting the performance of nanoelectronics. We have screened 35 kinds of metallic monolayer (ML) MXenes for possible low-resistance contact electrodes with ML MoSe2 through first-principles calculations. The lattice mismatch and work function (WF) are used as two indicators to screen for possible electrodes. Then, we validate the interface contact characteristics of ten selected van der Waals (vdW) heterostructures. Notably, n-type Ohmic contacts are observed for the MoSe2/Mo2C(OH)2, MoSe2/Zr2C(OH)2, MoSe2/Sc2N(OH)2, MoSe2/Nb2C(OH)2, MoSe2/Zr2N(OH)2, and MoSe2/Zr2NF2 interfaces, while p-type (quasi) Ohmic contacts are observed at the MoSe2/Mo2NO2 and MoSe2/Sc2CO2 interfaces. All the above interfaces are stable, and the bands from each component layer are well preserved. The screening strategy is also suitable for identifying other low-resistance vdW contacts.