The effect of alloying on the band engineering of two-dimensional transition metal dichalcogenides

In order to clarify the alloying effect on the band engineering in two-dimensional transition metal dichalcogenides (2D-TMDs) at the atomic level, we present a quantitative study to address a deeper insight on the relationship between the bond identities and band shift based on the bond relaxation mechanism and valance-force-field approach. We find the interaction parameter in 2D-TMDs alloys could be obtained from the lattice distortion energy and further reveal the bowing mechanism of composition tunable bandgap in 2D-TMDs. Our results show that the composition-dependent band shift is in good agreement with the available evidence, which suggest the tunable electronic properties of 2D-TMD alloys that realized by modulating the chemical composition could be helpful for nanoelectronic applications.