Interface dependence of electrical contact and graphene doping in graphene/XPtY (X, Y = S, Se, and Te) heterostructures

The electrical contact and graphene (Gr) doping for Gr/XPtY (X, Y = S, Se, and Te) van der Waals (vdW) heterostructures are studied by using first-principles methods. The intrinsic electronic properties of Gr and PtXY are preserved due to the weak vdW interactions. We find that the types of interfacial electrical contact and Gr doping are closely related to the interface chalcogen atoms. The n-type Ohmic contact is formed in the Gr/SPtY (Y = S, Se, and Te) systems. The n-type and p-type Schottky contacts are realized in the Gr/SePtY and Gr/TePtY systems, respectively. The physical mechanism of different contact types can be analyzed based on the charge transfer between the Gr and XPtY layers. For all the heterostructures, the contact type and Schottky barrier height can be effectively modulated by the external electric field and interlayer coupling. The Gr doping type and charge-carrier concentration are also investigated. The p-doping, p-doping, and n-doping are obtained in Gr for the Gr/SPtY, Gr/SePtY, and Gr/TePtY systems, respectively. The highest carrier concentration of the Gr layer can reach 1.69 × 1013 cm−2 for the Gr/TePtTe system. The results indicate that Gr/XPtY heterostructures are potential candidates for improving the performance of high-efficiency nano electronic devices.