MoS2 is a two-dimensional semiconductor nanoelectronic device, the application value and application field of which can be increased based on band-gap modulation. In this study, monolayer MoS2 samples were prepared on four TiAlSiN-coated substrates with different Ti compositions using the mechanical stripping approach. The band-gap variation in monolayer MoS2 was studied using the photoluminescence (PL) spectrum. The modulation in the electronic properties of monolayer MoS2 when the TiAlSiN coating was applied was obtained based on the first-principle calculations. Furthermore, contact models were obtained for three TiAlSiN coatings with different Ti compositions with respect to monolayer MoS2. The state densities of the three crystal structures as well as the differences between the charge density and the state of density at the contact surface were evaluated. After the analysis, the calculated results were observed to agree with the experimental results, presenting an explanation for the modulation mechanism.
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