Substitutional Si impurities in monolayer hexagonal boron nitride

Author(s)
Mohammad Reza Ahmadpour Monazam, Ursula Ludacka, Hannu-Pekka Komsa, Jani Kotakoski
Abstract

We report the observation of substitutional silicon atoms in single-layer hexagonal boron nitride (h-BN) using aberration corrected scanning transmission electron microscopy. The images reveal silicon atoms exclusively filling boron vacancies. Density functional theory is used to study the energetics, structure, and properties of the experimentally observed structure. The formation energies reveal SiB+1 as the most stable configuration. In this case, the silicon atom elevates by 0.66 angstrom out of the lattice with unoccupied defect levels in the electronic bandgap above the Fermi level. Our results unequivocally show that heteroatoms can be incorporated into the h-BN lattice opening the way for applications ranging from single-atom catalysis to atomically precise magnetic structures.

Organisation(s)
Physics of Nanostructured Materials
External organisation(s)
Aalto University
Journal
Applied Physics Letters
Volume
115
No. of pages
5
ISSN
0003-6951
DOI
https://doi.org/10.1063/1.5112375
Publication date
08-2019
Peer reviewed
Yes
Austrian Fields of Science 2012
103018 Materials physics
Keywords
Portal url
https://ucris.univie.ac.at/portal/en/publications/substitutional-si-impurities-in-monolayer-hexagonal-boron-nitride(91aaf67d-950c-403d-8a16-06641c2dc23e).html