The transition metal surface passivated edges of hexagonal boron nitride (h-BN) and the mechanism of h-BN's chemical vapor deposition (CVD) growthElectronic supplementary information (ESI) available: Tests of stable configurations, edge energies of free standing h-BN and h-BN on different metals, magnetism in some typical models, formation energies vs. orientations, Wulff shapes of h-BN on Cu(111), Ni(111) and Rh(111) at different chemical potential differences. See DOI: 10.1039/c5cp04833h
Edge structure and stability are crucial in determining both the morphology and the growth behaviours of hexagonal boron nitride (h-BN) domains in chemical vapour deposition (CVD) growth under near thermal equilibrium conditions. In this study, various edges of h-BN on three typical transition metal...
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Language | English |
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28.10.2015
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Abstract | Edge structure and stability are crucial in determining both the morphology and the growth behaviours of hexagonal boron nitride (h-BN) domains in chemical vapour deposition (CVD) growth under near thermal equilibrium conditions. In this study, various edges of h-BN on three typical transition metal surfaces used for h-BN's CVD growth, Cu(111), Ni(111) and Rh(111), are explored with density functional theory calculations. Different from that in vacuum, our study shows that the formation of non-hexagonal rings, such as pentagon, heptagon or their pairs, is energetically not preferred and both zigzag (ZZ) edges are more stable than the armchair (AC) edge on all the explored catalyst surfaces under typical conditions of h-BN's CVD growth, which explains the broad experimental observation of triangular h-BN domains. More importantly, our results indicate that, instead of the pristine ZZ edge terminated with nitrogen atoms (ZZN), the triangular BN domains observed in experiments are likely to be enclosed with ZZ Klein edges having dangling atoms, ZZB + N or ZZN + B. By applying the theory of Wulff construction, we predicted that the equilibrium shape of a BN domain could be a hexagon enclosed with nitrogen-rich AC edges, triangles enclosed with two different types of ZZ Klein edges or a hexagon enclosed with boron-rich AC edges if the growth is in a N-rich, neutral or B-rich environment, respectively. This study presents how the edges and equilibrium shapes of h-BN domains can be controlled during the CVD synthesis and provides guidelines for further exploring the growth behaviours and improving the quality of CVD-prepared h-BN films.
The kinetics of chemical vapor deposition growth of h-BN on a transition metal catalyst surface is dominated by the metal surface passivated edge structures. |
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AbstractList | Edge structure and stability are crucial in determining both the morphology and the growth behaviours of hexagonal boron nitride (h-BN) domains in chemical vapour deposition (CVD) growth under near thermal equilibrium conditions. In this study, various edges of h-BN on three typical transition metal surfaces used for h-BN's CVD growth, Cu(111), Ni(111) and Rh(111), are explored with density functional theory calculations. Different from that in vacuum, our study shows that the formation of non-hexagonal rings, such as pentagon, heptagon or their pairs, is energetically not preferred and both zigzag (ZZ) edges are more stable than the armchair (AC) edge on all the explored catalyst surfaces under typical conditions of h-BN's CVD growth, which explains the broad experimental observation of triangular h-BN domains. More importantly, our results indicate that, instead of the pristine ZZ edge terminated with nitrogen atoms (ZZN), the triangular BN domains observed in experiments are likely to be enclosed with ZZ Klein edges having dangling atoms, ZZB + N or ZZN + B. By applying the theory of Wulff construction, we predicted that the equilibrium shape of a BN domain could be a hexagon enclosed with nitrogen-rich AC edges, triangles enclosed with two different types of ZZ Klein edges or a hexagon enclosed with boron-rich AC edges if the growth is in a N-rich, neutral or B-rich environment, respectively. This study presents how the edges and equilibrium shapes of h-BN domains can be controlled during the CVD synthesis and provides guidelines for further exploring the growth behaviours and improving the quality of CVD-prepared h-BN films.
The kinetics of chemical vapor deposition growth of h-BN on a transition metal catalyst surface is dominated by the metal surface passivated edge structures. |
Author | Liu, Zhongfan Zhao, Ruiqi Ding, Feng Liu, Zhirong Li, Feifei |
AuthorAffiliation | and Center for Nanochemistry Beijing Computational Science Research Center State Key Laboratory for Structural Chemistry of Unstable and Stable Species Peking University Hong Kong Polytechnic University School of Physics and Chemistry College of Chemistry and Molecular Engineering Institute of Textiles and Clothing Henan Polytechnic University Beijing National Laboratory for Molecular Sciences (BNLMS) |
AuthorAffiliation_xml | – name: Beijing Computational Science Research Center – name: Hong Kong Polytechnic University – name: Beijing National Laboratory for Molecular Sciences (BNLMS) – name: Henan Polytechnic University – name: State Key Laboratory for Structural Chemistry of Unstable and Stable Species – name: Peking University – name: School of Physics and Chemistry – name: and Center for Nanochemistry – name: Institute of Textiles and Clothing – name: College of Chemistry and Molecular Engineering |
Author_xml | – sequence: 1 givenname: Ruiqi surname: Zhao fullname: Zhao, Ruiqi – sequence: 2 givenname: Feifei surname: Li fullname: Li, Feifei – sequence: 3 givenname: Zhirong surname: Liu fullname: Liu, Zhirong – sequence: 4 givenname: Zhongfan surname: Liu fullname: Liu, Zhongfan – sequence: 5 givenname: Feng surname: Ding fullname: Ding, Feng |
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DOI | 10.1039/c5cp04833h |
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Notes | vs. orientations, Wulff shapes of h-BN on Cu(111), Ni(111) and Rh(111) at different chemical potential differences. See DOI Electronic supplementary information (ESI) available: Tests of stable configurations, edge energies of free standing h-BN and h-BN on different metals, magnetism in some typical models, formation energies 10.1039/c5cp04833h |
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Title | The transition metal surface passivated edges of hexagonal boron nitride (h-BN) and the mechanism of h-BN's chemical vapor deposition (CVD) growthElectronic supplementary information (ESI) available: Tests of stable configurations, edge energies of free standing h-BN and h-BN on different metals, magnetism in some typical models, formation energies vs. orientations, Wulff shapes of h-BN on Cu(111), Ni(111) and Rh(111) at different chemical potential differences. See DOI: 10.1039/c5cp04833h |
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