First-principles theory for Schottky barrier physics

We develop a first-principles theory for Schottky barrier physics. The Poisson equation is solved self-consistently with the electrostatic charge density over the entire barrier using the density functional theory (DFT) electronic structure converged locally, allowing computation of a Schottky barrier entirely from DFT involving thousands of atomic layers in the semiconductor (SC). The induced charge in the bulk consists of conduction and valence band charges from doping and band bending, as well as charge from the evanescent states in the gap of the SC. The Schottky barrier height (SBH) is determined when the induced charge density and the induced electrostatic potential reach self-consistency. Tests on the GaAs-graphene and Si/Al heterostructures yield SBH, width, along with depletion and inversion layers obtained self-consistently as functions of temperature and bulk doping.

Automated summary

The study presents a first-principles theory for Schottky barrier physics, utilizing density functional theory to compute the Schottky barrier including thousands of atomic layers in the semiconductor. Self-consistent solutions of the Poisson equation provide induced charge and electrostatic potential, leading to the determination of Schottky barrier height. Tests on GaAs-graphene and Si/Al heterostructures demonstrate the self-consistent determination of SBH, width, and depletion and inversion layers as functions of temperature and bulk doping.