The formation of a Schottky barrier at the interface between a metal and hexagonal boron nitride (h-BN) is studied using density functional theory. For metals whose work functions range from 4.2 to 6.0 eV, we find Schottky barrier heights for holes between 1.2 and 2.3 eV. A central role in determining the Schottky barrier height is played by a potential step of between 0.4 and 1.8 eV that is formed at the metal|h-BN interface and effectively lowers the metal work function. If h-BN is physisorbed, as is the case on fcc Cu, Al, Au, Ag and Pt(111) substrates, the interface potential step is described well by a universal function that depends only on the distance separating h-BN from the metal surface. The interface potential step is largest when h-BN is chemisorbed, which is the case for hcp Co and Ti (0001) and for fcc Ni and Pd (111) substrates.
Cite
@article{arxiv.1401.6440,
title = {Schottky barriers at hexagonal boron nitride/metal interfaces: a first principles study},
author = {Menno Bokdam and Geert Brocks and Mikhail I. Katsnelson and Paul J. Kelly},
journal= {arXiv preprint arXiv:1401.6440},
year = {2014}
}