Electronic Structure and Surface Chemistry of Hexagonal Boron Nitride on HOPG and Nickel Substrates.

ABSTRACT: The effect of point defects and interactions with the substrate are shown by density functional theory calculations to be of significant importance for the structure and functional properties of hexagonal boron nitride (h-BN) films on highly ordered pyrolytic graphite (HOPG) and Ni(111) substrates. The structure, surface chemistry, and electronic properties are calculated for h-BN systems with selected intrinsic, oxygen, and carbon defects and with graphene hybrid structures. The electronic structure of a pristine monolayer of h-BN is dependent on the type of substrate, as h-BN is decoupled electronically from the HOPG surface and acts as bulk-like h-BN, whereas on a Ni(111) substrate, metallic-like behavior is predicted. These different film/substrate systems therefore show different reac

SUBMITTER: Smabraten DR 

PROVIDER: S-EPMC10357548 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature