Adsorption-induced gap states of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>h</mml:mi><mml:mtext>−</mml:mtext><mml:mi mathvariant="normal">B</mml:mi><mml:mi mathvariant="normal">N</mml:mi></mml:mrow></mml:math>on metal surfaces

Preobrajenski, Alexei; Krasnikov, Sergey A.; Виноградов, А. С.; Ng, May Ling; Käämbre, Tanel; Cafolla, A.A.; Mårtensson, Nils

doi:10.1103/physrevb.77.085421

Cited by 58 publications

(48 citation statements)

References 23 publications

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“…No extra peaks appear in the NEXAFS spectrum upon doping, but for both, pristine and doped hBN, a small shoulder is present in the N1s edge when compared to bulk hBN, as reported earlier [25]. In the present case, this shoulder is much weaker since the interaction between hBN and Au is weaker than the interaction between hBN and Ni.…”

Section: Resultssupporting

confidence: 52%

Efficient gating of epitaxial boron nitride monolayers by substrate functionalization

et al. 2015

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Insulating hexagonal boron nitride monolayers (hBN) are best known for being resistant to chemical functionalization. This property makes hBN an excellent substrate for graphene heterostructures, but limits its application as an active element in nanoelectronics where tunable electronic properties are needed. Moreover, the two-dimensional-materials' community wishes to learn more about the adsorption and intercalation characteristics of alkali metals on hBN, which have direct relevance to several electrochemistry experiments that are envisioned with layered materials. Here we provide results on ionic functionalization of hBN/metal interfaces with K and Li dopants. By combining angle-resolved photoemission spectroscopy (ARPES), x-ray photoelectron spectroscopy, and density functional theory calculations, we show that the metallic substrate readily ionizes the alkali dopants and exposes hBN to large electric fields and band-energy shifts. In particular, if hBN is in between the negatively charged substrate and the positive alkali ion, this allows us to directly study, using ARPES, the effects of large electric fields on the electron energy bands of hBN.

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Section: Resultssupporting

confidence: 52%

Efficient gating of epitaxial boron nitride monolayers by substrate functionalization

et al. 2015

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“…Similar nanomesh structures have been found on Ru(0001), Pd(111), and Pt(111), which present comparable or even larger lattice constant mismatches. On other metals, like Ag, with a weak interaction and smaller differences in the lattice constants, commensurate structures with no preferred relative orientation [9,12] have been observed. Density functional theory (DFT)-based electronic structure calculations have been instrumental in the understanding of the structure and properties of the h-BN and gr nanomeshes [2,5,12,17,19].…”

Section: Introductionmentioning

confidence: 99%

“…Chemical vapour deposition of precursor molecules, e.g., borazine in the case of h-BN, on a hot metallic surface leads to a spontaneous formation of the uniform epitaxial monolayers. Originally, the preparation of a single layer of h-BN was achieved on the Rh(111) surface [1,2], but recently similar structures have been grown on Ru(0001) [3][4][5], Pt(111) [4,6,7], Ni(111) [8][9][10], Cu(111) [10], Pd(111) [11], and Ag(111) [12]. One-dimensional structures of h-BN have been produced using the same procedure on Cr(110) [13], Fe(110) [14], and Mo(110) [15].…”

Section: Introductionmentioning

confidence: 99%

Hexagonal boron nitride on transition metal surfaces

et al. 2013

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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 Moiré-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.

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“…However, in later experiments performed by the same group using the high resolution electron loss spectroscopy some mixing of the π h-BN and d metal bands has been reported [32]. On the other hand near-edge x-ray adsorption fine structure, photoemission and Auger spectroscopy demonstrate strong orbital hybridization between Ni 3d and h-BN π states, which indicates strong interaction between h-BN and Ni(111) substrate [33][34][35]. The analysis of the electronic structure of the bulk h-BN and the h-BN/Ni(111) interface demonstrates that the gap between bonding and antibonding states of h-BN monolayer on Ni(111) surface becomes filled mostly by the N-p z and B-p z states due to a strong interaction with the metal d-band [36,37].…”

Section: Introductionmentioning

confidence: 99%

Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN

et al. 2014

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Adsorption and catalytic activation of the molecular oxygen on the hexagonal boron nitride (h-BN) monolayer supported on Ni(111) and Cu(111) surfaces have been studied theoretically using density functional theory. It is demonstrated that an inert h-BN monolayer can be functionalized and become catalytically active on the transition metal support as a result of mixing of the metal d and h-BN π bands.

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Adsorption-induced gap states ofh−BNon metal surfaces

Cited by 58 publications

References 23 publications

Efficient gating of epitaxial boron nitride monolayers by substrate functionalization

Efficient gating of epitaxial boron nitride monolayers by substrate functionalization

Hexagonal boron nitride on transition metal surfaces

Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN

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