An atomistic insight into potential barrier formation and band bending at the interface between a metal and an n-type semiconductor is achieved by ab initio simulations and model analysis of a prototype Schottky diode, i.e., niobium doped rutile titania in contact with gold (Au/Nb:TiO2). The local Schottky barrier height is found to vary between 0 and 1.26 eV depending on the position of the dopant. The band bending is caused by a dopant induced dipole field between the interface and the dopant site, whereas the pristine Au/TiO2 interface does not show any band bending. These findings open the possibility for atomic scale optimization of the Schottky barrier and light harvesting in metal-semiconductor nanostructures.
@article{arxiv.1503.04869,
title = {Schottky barrier formation and band bending revealed by first principles calculations},
author = {Yang Jiao and Anders Hellman and Yurui Fang and Shiwu Gao and Mikael Käll},
journal= {arXiv preprint arXiv:1503.04869},
year = {2015}
}