Schottky barrier formation and band bending revealed by first- principles calculations
Journal article, 2015

The formation of a Schottky barrier at the metal-semiconductor interface is widely utilised in semiconductor devices. With the emerging of novel Schottky barrier based nanoelectronics, a further microscopic understanding of this interface is in high demand. Here we provide an atomistic insight into potential barrier formation and band bending by ab initio simulations and model analysis of a prototype Schottky diode, i.e., niobium doped rutile titania in contact with gold (Au/Nb:TiO 2 ). 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/TiO 2 interface does not show any band bending. These findings open the possibility for atomic scale optimisation of the Schottky barrier and light harvesting in metal-semiconductor nanostructures.

Author

Yang Jiao

Chalmers, Applied Physics, Bionanophotonics

Anders Hellman

Chalmers, Applied Physics, Chemical Physics

Yurui Fang

Chalmers, Applied Physics, Bionanophotonics

Shiwu Gao

Beijing Computational Science Research Center

Mikael Käll

Chalmers, Applied Physics, Bionanophotonics

Scientific Reports

2045-2322 (ISSN)

Vol. 5 Art. no. 11374- 11374

Subject Categories

Nano Technology

DOI

10.1038/srep11374

PubMed

26065401

More information

Created

10/8/2017