Pressure and electric field tuning of Schottky contacts in PdSe2/ZT-MoSe2 van der Waals heterostructure

A two-dimensional van der Waals (vdW) heterostructure (PdSe2/ZT-MoSe2) has been investigated through vdW corrected density functional theory. ZT-MoSe2 acts as a Dirac material with an anisotropic Dirac cone and variable Fermi velocity (0.52-1.91 x 10(5) ms(-1)). The intrinsic Schottky barrier height can be effectively tuned by applying external pressure and an electric field to the heterostructure. The p-type Schottky barrier transforms into a p-type ohmic contact at pressure P 16 GPa. A positive electric field induces p-type ohmic contact while a negative electric field results in the transition from p-type Schottky contact to n-type Schottky contact, and finally to n-type ohmic contact at the higher values of the field. Moreover, the external positive (negative) electric field induces n-type (p-type) doping of ZT-MoSe2 in the heterostructure and remarkably controls the charge carrier concentration. Our results demonstrate that controlling the external pressure and electric field in a PdSe2/ZT-MoSe2 heterostructure can result in an unprecedented opportunity for the design of high-performance nanodevices.