Observation of Depolarized ZnO(0001) Monolayers: Formation of Unreconstructed Planar Sheets

Tusche, Christian; Meyerheim, H. L.; Kirschner, Jessica

doi:10.1103/physrevlett.99.026102

Cited by 686 publications

(592 citation statements)

References 19 publications

(25 reference statements)

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“…However, our studies of FeO(111) [10] and ZnO(0001) [13] films on Pt(111) showed that such a monolayer structure is unstable under realistic pressure conditions. Moreover, other DFT studies of ZnO(0001) films on noble metals (Pd(111) [35], Cu(111) [36], and Au(111) [37]) and experimental data available for ZnO/Ag(111) [21] revealed substantial interlayer relaxations such that ultrathin ZnO films resemble the co-planar sheets in the boron nitride (or graphite) structure, and they are only weakly bound to a metal support, in contrast to the models used by Sun et al [34].…”

Section: Reactivity Of Metal-supported Zno(0001) Films: Comparisonmentioning

confidence: 99%

“…The oxides formed at 300 K showed no long-range order, but upon heating to 500 K surface structures analogous to the polar surfaces of bulk ZnO (0001) were observed. Well-ordered ZnO films on Ag(111), prepared by pulsed laser deposition and vacuum annealing at 680 K, were used by Tusche et al [21] to provide evidence for a theoretically predicted [22] depolarized ZnO(0001) structure, i.e. where Zn and O atoms are arranged in planar sheets as in the hexagonal boron-nitride structure.…”

Section: Introductionmentioning

confidence: 99%

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Reactivity of Ultra-Thin ZnO Films Supported by Ag(111) and Cu(111): A Comparison to ZnO/Pt(111)

et al. 2014

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Abstract.We studied structure and reactivity of ZnO(0001) ultrathin films grown on Ag (111) and Cu(111) single crystal surfaces. Structural characterization was carried out by scanning tunneling microscopy, Auger electron spectroscopy, low-energy electron diffraction, and temperature programmed desorption. The CO oxidation behavior of the films was studied at low temperature (450 K) at near atmospheric pressures using gas chromatography. For ZnO/Cu(111), it is shown that under reaction conditions ZnO readily migrates into the Cu crystal bulk, and the reactivity is governed by a CuO x oxide film formed in the reaction ambient. In contrast, the planar structure of ZnO films on Ag(111) is maintained, similarly to the previously studied ZnO films on Pt(111). At sub-monolayer coverages, the "inverse" model catalysts are represented by two-monolayer-thick ZnO(0001) islands on Pt(111) and Ag(111) supports. While the CO oxidation rate is considerably increased on ZnO/Pt(111), which is attributed to active sites at the metal/oxide boundary, sub-monolayer ZnO films on Ag(111) did not show such an effect, and the reactivity was inhibited with increasing film coverage. The results are explained by much stronger adsorption of CO on Pt(111) as compared with Ag(111) in proximity to O species at the oxide/metal boundary. In addition, the water-gas shift and reverse water-gas shift reactions were examined on ZnO/Ag(111), which revealed no promotional effect of ZnO on the reactivity of Ag under the conditions studied. The latter finding suggests that wetting phenomena of ZnO on metals does not play a crucial role in the catalytic performance of ZnObased real catalysts in those reactions.

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Section: Reactivity Of Metal-supported Zno(0001) Films: Comparisonmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Reactivity of Ultra-Thin ZnO Films Supported by Ag(111) and Cu(111): A Comparison to ZnO/Pt(111)

et al. 2014

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“…However, firstprinciples calculations [20,21] have predicted and then confirmed experimentally [22] that the ZnO(0001) film prefers a graphitic honeycomb structure as the layer number is reduced. Furthermore, 2D g-ZnO monolayer itself is also semiconducting with a wide band gap of 3.57 eV , showing many interesting electronic and magnetic properties [47][48][49].…”

Section: Introductionmentioning

confidence: 98%

“…Two-dimensional (2D) ultrathin materials, such as graphene [1][2][3], silicene [4][5][6][7], germanene [8][9][10], phosphorene [11][12][13], hexagonal boron nitride (h-BN) [14][15][16], graphitic carbon nitride (g-C 3 N 4 ) [17][18][19], graphitic zinc oxide (g-ZnO) [20][21][22] and molybdenum disulphide (MoS 2 ) [23][24][25], have received considerable interest recently owing to their outstanding properties and wide applications. There already have been many review articles [26][27][28][29][30][31][32] for the research on 2D materials over the past several years.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of two-dimensional van der Waals heterojunctions

Yang

2016

Computational Materials Science

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Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has recently received considerable interest owing to their outstanding optoelectronic properties and wide applications. Looking beyond this field, combining the electronic structures of 2D materials in ultrathin van der Waals heterojunctions has also emerged to widely study theoretically and experimentally to explore some new properties and potential applications beyond their single components. Here, this article reviews our recent theoretical studies on the structural, electronic, electrical and optical properties of 2D van der Waals heterojunctions using density functional theory calculations, including the Graphene/Silicene, Graphene/Phosphorene, Graphene/g-ZnO, Graphene/MoS2 and g-C3N4/MoS2 heterojunctions. Our theoretical simulations, designs and calculations show that novel 2D van der Waals heterojunctions provide a promising future for electronic, electrochemical, photovoltaic, photoresponsive and memory devices in the experiments.

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“…27 Dong and coworkers recently predicted that boron phosphide and silicon carbide nanoribbons can be used in the fabrication of promising nanoelectronic and spintronic devices. 28 Motivated by recent experiments demonstrating the successful synthesis of monolayers of III-V binary compounds 29,30 and theoretical work 27 reporting the stability of such materials, we investigated the electronic and transport properties of doped h-BP, by firstly examining the mechanical stability of the pristine structure. Furthermore, we propose the utilization of h-BP for the construction of a p-n junction.…”

Section: Introductionmentioning

confidence: 99%

Realization of a p–n junction in a single layer boron-phosphide

Çakır

Kecik

Şahin

et al. 2015

Phys. Chem. Chem. Phys.

117

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Two-dimensional (2D) materials have attracted growing interest due to their potential use in the next generation of nanoelectronic and optoelectronic applications. On the basis of first-principles calculations based on density functional theory, we first investigate the electronic and mechanical properties of single layer boron phosphide (h-BP). Our calculations show that h-BP is a mechanically stable 2D material with a direct band gap of 0.9 eV at the K-point, promising for both electronic and optoelectronic applications. We next investigate the electron transport properties of a p-n junction constructed from single layer boron phosphide (h-BP) using the non-equilibrium Green's function formalism. The n-and p-type doping of BP are achieved by substitutional doping of B with C and P with Si, respectively. C(Si) substitutional doping creates donor (acceptor) states close to the conduction (valence) band edge of BP, which are essential to construct an efficient p-n junction. By modifying the structure and doping concentration, it is possible to tune the electronic and transport properties of the p-n junction which exhibits not only diode characteristics with a large current rectification but also negative differential resistance (NDR). The degree of NDR can be easily tuned via device engineering.

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Observation of Depolarized ZnO(0001) Monolayers: Formation of Unreconstructed Planar Sheets

Cited by 686 publications

References 19 publications

Reactivity of Ultra-Thin ZnO Films Supported by Ag(111) and Cu(111): A Comparison to ZnO/Pt(111)

Reactivity of Ultra-Thin ZnO Films Supported by Ag(111) and Cu(111): A Comparison to ZnO/Pt(111)

First-principles study of two-dimensional van der Waals heterojunctions

Realization of a p–n junction in a single layer boron-phosphide

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