First-Principles Theory for Schottky Barrier Height

The physics of Schottky contact is very challenging and there are exist only simple empirical models for Schottky barrier. In current work we are developing the first-principles theory for the Schottky barrier height. Our method based on density functional theory and consists of calculation of evanescent states in the gap of the semiconductor based on complex band structure of the semiconductor surface, following by calculation of the induced charge in the bulk of semiconductor. Next we find iteratively an equilibrium between the induced charge and the electrostatic potential. The method is tested on the GaAs(111) – graphene system.