Effect of Intercalated LiF on Interface Contact Characteristics of MoS2 Field Effect Transistor: A First‐Principles Study

Abstract Based on the first‐principles calculation, the effect of intercalated LiF on the contact characteristics of the interface between Au electrode and MoS 2 layer is studied. It is found that adding LiF film can change the contact type between metal electrode Au and MoS 2 layer from Schottky contact to ohmic contact, which is accompanied by interfacial charge transfer from LiF layer to MoS 2 layer and the downward movement of d ( d xy and d z2 ) orbital of Mo atom and p ( p x and p y ) orbital of S atom to Fermi level. And the interlayer spacing between LiF layer and Au electrode has a great impact on the interface contact characteristics. The electric field effect and stress effect of interface contact of Au, LiF and MoS 2 (Au/LiF/MoS 2 )is more obvious than that of interface contact of Au and MoS 2 (Au/MoS 2 ). Au/LiF/MoS 2 shows ohmic contact with the interlayer spacing between Au layer and LiF layer less than 3.05 Å and with the electric field less than 0.15 VÅ −1 , respectively, while Au/MoS 2 still shows N‐type Schottky contact. These findings are helpful to control the contact resistance and have guiding significance for high performance MoS 2 field effect transistor and other electronic components.