First-Principles Calculation of Transport Properties of Metal-Semiconductor Interface

Abstract

The Kubo–Greenwood formula is implemented into the screened KKR code, which enables us to perform fast first-principles conductivity calculation. By using this code, we have calculated the transport properties of Al/n-GaN metal-semiconductor interfaces in various doping concentrations. The conductivity of the systems decreases in low concentration region while that of the bulk n-GaN increases. From the site-projected density of states, we have confirmed that a Schottky barrier formed at the interface region significantly reduces the conductivity.