Abstract
We validate a computational setup based on density functional theory to investigate hexagonal boron nitride (h-BN) monolayers grown on different transition metals exposing hexagonal surfaces. An extended assessment of our approach for the characterization of the geometrical and electronic structure of such systems is performed. Due to the lattice mismatch with the substrate, the monolayers can form Moire-type superstructures with very long periodicities on the surface. Thus, proper models of these interfaces require very large simulation cells (more than 1,000 atoms) and an accurate description of interactions that are modulated with the specific registry of h-BN on the metal. We demonstrate that efficient and accurate calculations can be performed in such large systems using Gaussian basis sets and dispersion corrections to the (semi-)local density functionals. Four different metallic substrates, Rh(111), Ru(0001), Cu(111), and Ni(111), are explicitly considered, and the results are compared with previous experimental and computational studies.
Highlights
Precise positioning and the control of interactions of individual molecules or small assemblies of atoms are of prime importance in the field of nano-devices
We validate a computational setup based on density functional theory to investigate hexagonal boron nitride (h-BN) monolayers grown on different transition metals exposing hexagonal surfaces
We have developed an approach to investigate nanomeshes based on the Gaussian and plane wave (GPW) [29] formalism: A localized Gaussian basis positioned at each atom is used to expand the Kohn–Sham orbitals and a PW basis to describe the electron density to facilitate the calculation of the Coulomb interactions
Summary
Precise positioning and the control of interactions of individual molecules or small assemblies of atoms are of prime importance in the field of nano-devices. We have developed an approach to investigate nanomeshes based on the Gaussian and plane wave (GPW) [29] formalism: A localized Gaussian basis positioned at each atom is used to expand the Kohn–Sham orbitals and a PW basis to describe the electron density to facilitate the calculation of the Coulomb interactions. This formalism leads to a very efficient description of the orbitals that can make use of locality in large systems and at the same time allows for the solution of the Poisson equation within linear time (in system size) [30]. We will characterize four h-BN/ TM systems (TM: Rh, Ru, Cu, and Ni), thereby providing an overview of earlier calculations and experimental data
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