Theoretically study on the electronic and transport properties of the metallic 2D material/WS2 heterojunction

Based on the density functional theory calculations, the electronic and transport properties of van der Waals heterojunctions formed by WS2 and electrodes are investigated. By choosing different types of metallic two-dimensional materials, we have formed n-type and p-type semiconductors and realized the regulation of Schottky barrier height. After comparison of both the Schottky barrier and tunneling barrier of each system, we found that NbSe2 and TaSe2 may be the promising electrode material for WS2 based devices. This work provides an important reference method for the development and research of 2D electronic nanodevices based on WS2.