Intriguing interfacial characteristics of the CS contact with MX 2 (M = Mo, W; X = S, Se, Te) and MXY ((X ≠ Y) = S, Se, Te) monolayers.

Using (hybrid) first principles calculations, the electronic band structure, type of Schottky contact and Schottky barrier height established at the interface of the most stable stacking patterns of the CS-MX 2 (M = Mo, W; X = S, Se, Te) and CS-MXY ((X ≠ Y) = S, Se, Te) MS vdWH are investigated. The electronic band structures of CS-MX 2 and CS-MXY MS vdWH seem to be simple sum of CS, MX 2 and MXY monolayers. The projected electronic properties of the CS, MX 2 and MXY layers are well preserved in CS-MX 2 and CS-MXY MS vdWH. Their smaller effective mass (higher carrier mobility) render promising prospects of CS-WS 2 and CS-MoSeTe as compared to other MS vdWH in nanoelectronic and optoelectronic devices, such as a high efficiency solar cell. In addition, we found that the effective mass of holes is higher than that of electrons, suggesting that these heterostructures can be utilized for hole/electron separation. Interestingly, the MS contact led to the formation of a Schottky contact or ohmic contact, therefore we have used the Schottky Mott rule to calculate the Schottky barrier height (SBH) of CS-MX 2 (M = Mo, W; X = S, Se, Te) and CS-MXY ((X ≠ Y) = S, Se, Te) MS vdWH. It was found that CS-MX 2 (M = Mo, W; X = S, Se, Te) and CS-MXY ((X ≠ Y) = S, Se, Te) (in both model-I and -II) MS vdWH form p-type Schottky contacts. These p-type Schottky contacts can be considered a promising building block for high-performance photoresponsive optoelectronic devices, p-type electronics, CS-based contacts, and for high-performance electronic devices.