期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 111, 期 47, 页码 16670-16675出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1405613111
关键词
two-dimensional materials; van der Waals epitaxy; hexagonal boron nitride; graphene; orientational relation
资金
- National Science Foundation [ECCS-1231808]
- Defense Advanced Research Projects Agency
- Office of Basic Energy Sciences, Division of Materials and Engineering Sciences, US Department of Energy (DOE) [DE-AC04-94AL85000]
- Scientific User Facilities Division, Office of Basic Energy Sciences, US DOE
- Natural Science Foundation of China [11034006, 11204286]
- National Key Basic Research Program of China [2014CB921103]
Using selected-area low-energy electron diffraction analysis, we showed strict orientational alignment of monolayer hexagonal boron nitride (h-BN) crystallites with Cu(100) surface lattices of Cu foil substrates during atmospheric pressure chemical vapor deposition. In sharp contrast, the graphene-Cu(100) system is well-known to assume a wide range of rotations despite graphene's crystallographic similarity to h-BN. Our density functional theory calculations uncovered the origin of this surprising difference: The crystallite orientation is determined during nucleation by interactions between the cluster's edges and the substrate. Unlike the weaker B- and N-Cu interactions, strong C-Cu interactions rearrange surface Cu atoms, resulting in the aligned geometry not being a distinct minimum in total energy. The discovery made in this specific case runs counter to the conventional wisdom that strong epilayer-substrate interactions enhance orientational alignment in epitaxy and sheds light on the factors that determine orientational relation in van der Waals epitaxy of 2D materials.
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