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Issue 10, 2017
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Controlling the orientations of h-BN during growth on transition metals by chemical vapor deposition

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Abstract

Hexagonal boron nitride (h-BN) is crucial for many applications, and its synthesis over a large area with high quality is strongly desired. A promising approach to synthesize h-BN is chemical vapor deposition on transition metal catalysts, in which the alignments of BN clusters in the initial growth determine both the types and the amounts of defects in h-BN. In the search for a better catalyst, we systematically studied the interactions between h-BN clusters and various metal surfaces. Our results show that the clusters on nearly all catalyst surfaces, no matter whether the (111) facets of face-centered cubic (FCC) metals or the (0001) facets of hexagonal close packed (HCP) metals, have two local minima with opposite orientations. During the initial growth, h-BN clusters adopt the energy-favored sites, whose registry is well preserved upon further growth owing to the strong interaction between the edge atoms of h-BN and the underlying substrates. On FCC(111), the h-BN domains are always aligned in parallel orientations, while on HCP(0001) they are parallel on the same terrace and anti-parallel on neighboring terraces. Beyond this, on the (111) surfaces of Ir and Rh, the BhNt configuration is much more energy favorable than BfNt, where, the subscripts h, t, and f represent the adsorption sites, hcp, top and fcc, respectively. Thus, Ir(111) and Rh(111) might promote the growth of h-BN domains with the same alignments, which will greatly improve the quality of h-BN by reducing the possibility of formation of grain boundaries.

Graphical abstract: Controlling the orientations of h-BN during growth on transition metals by chemical vapor deposition

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Publication details

The article was received on 02 Dec 2016, accepted on 10 Feb 2017 and first published on 10 Feb 2017


Article type: Paper
DOI: 10.1039/C6NR09368J
Citation: Nanoscale, 2017,9, 3561-3567
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    Controlling the orientations of h-BN during growth on transition metals by chemical vapor deposition

    R. Zhao, X. Zhao, Z. Liu, F. Ding and Z. Liu, Nanoscale, 2017, 9, 3561
    DOI: 10.1039/C6NR09368J

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