Competing effects of geometrical deformation and band bending on the electronic properties of a nanoscale Schottky junction of PdSe₂

Palladium diselenide (PdSe2) is a two-dimensional (2D) transition metal dichalcogenide van der Waals material that exhibits a unique wrinkled pentagonal structure that results in strong anisotropic layer-dependent properties. Owing to these unique properties the material has a great potential for applications in electronic, optoelectronic, photonic and thermoelectric devices. Here, we study the electronic properties of monolayer (ML) PdSe2 in a Schottky junction by contacting the material with a tungsten scanning tunneling microscope (STM) tip. The STM-induced lifting of the 2D layer leads to structural warping of the top layer, which causes significant changes in the electronic properties of PdSe2 as well as the electrostatic potential across the junction. We compare the STM-determined work function of the warped PdSe2 ML with the work function of bulk PdSe2 as obtained by Kelvin probe force microscopy and electronic structure obtained by synchrotron-based angle-resolved photoemission spectroscopy, and x-ray photoelectron spectroscopy.