Issue 12, 2013

Structural and electronic properties of a large-scale Moiré pattern of hexagonal boron nitride on Cu(111) studied with density functional theory

Abstract

Hexagonal boron nitride (h-BN) adsorbed on metal surfaces shows great promise for applications in nanoscience. Depending on the nature of the substrate, effects such as an extended corrugation of the monolayer can be observed and utilized, e.g. for the patterning of adsorbed molecules. Here we present an in-depth computational study of the structural and electronic properties of a 6 nm Moiré pattern formed by a rotated layer of h-BN on a Cu(111) surface. In contrast to related systems, the h-BN layer undergoes only minute structural changes upon adsorption. Nevertheless, the projected density of states at various atoms in the cell and the electrostatic potential above the surface are periodically modulated, leading to the experimentally observed electronic corrugation. We rationalize this observation with the variation in adsorption registry resulting in periodic changes of the lateral, rather than vertical, h-BN–Cu distances.

Graphical abstract: Structural and electronic properties of a large-scale Moiré pattern of hexagonal boron nitride on Cu(111) studied with density functional theory

Supplementary files

Article information

Article type
Paper
Submitted
07 Feb 2013
Accepted
23 Apr 2013
First published
24 Apr 2013
This article is Open Access
Creative Commons BY license

Nanoscale, 2013,5, 5589-5595

Structural and electronic properties of a large-scale Moiré pattern of hexagonal boron nitride on Cu(111) studied with density functional theory

R. Koitz, A. P. Seitsonen, M. Iannuzzi and J. Hutter, Nanoscale, 2013, 5, 5589 DOI: 10.1039/C3NR00709J

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements