Comparative study on interfacial properties of Mo,Nb, and W contacts with monolayer $$\hbox {MoS}_{2}$$

In this work, we make a comparative study on the interfacial properties of top contact for Mo, Nb, and W metals with monolayer \(\hbox {MoS}_{2 }\,(\hbox {mMoS}_{2})\) by employing first-principles based on density functional theory (DFT) calculations. We evaluate the heights of Schottky barrier (SBH) and orbital overlap of the three models by carefully observing band structure and the density of the states relative to the Fermi level. Also, the tunnel barriers and electron densities of the three systems are analyzed. In accordance with the DFT simulations, \(\hbox {mMoS}_{2}\) forms an n-type Schottky contact with Mo, Nb, and W electrodes with electron SBH of 0.28, 0, and 0.6 eV, respectively. Besides, \(\hbox {Nb-mMoS}_{2}\) contact exhibits higher average electron density and lower tunneling barriers, demonstrating that Nb can form a better top contact with \(\hbox {mMoS}_{2}\) and should have prior electron injection efficiency and backgated regulation of current compared to the \(\hbox {mMoS}_{2}\) contacts with Mo and W.