Tuning the Schottky barrier height of the Pd–MoS2 contact by different strains

Abstract

The structures and electronic properties of the Pd–MoS₂ contact are investigated using density functional calculations under different strains. The height of Schottky barrier for the Pd–MoS₂ contact can be tuned by different strains. Our results show that the contact nature is of n-type Schottky barrier and the barrier height can be decreased to zero under increased tensile strain (6%). However, under increased compressive strain, the MoS₂ layers become indirect bandgap semiconductors, which is a disadvantage for the electron transition in the Pd–MoS₂ interface. By analyzing the near band gaps and charge distribution of MoS₂ orbitals, we find that the Schottky barrier height is determined by the Mo d_z² orbitals in the Pd–MoS₂ contact. Our calculation results may prove to be instrumental in future design and fabrication of MoS₂-based field effect transistors.