Stabilization mechanism for the polar ZnO(000<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mover accent="true"><mml:mn>1</mml:mn><mml:mo>¯</mml:mo></mml:mover></mml:math>)-O surface

Wahl, Roman; Lauritsen, Jeppe V.; Besenbacher, Flemming; Kresse, Georg

doi:10.1103/physrevb.87.085313

Cited by 81 publications

(42 citation statements)

References 32 publications

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“…In the case of the Zn-polar face, Kresse et al 6 and Valtiner et al 10,27 have published phase diagrams that show a competition between triangular pit/terrace reconstructions and adsorbed OH overlayers with up to half-monolayer (1×2)-OH coverages. Wahl et al 37 have produced similar phase diagrams for the O-polar face in which hexagonal honeycomblike reconstructions compete with hydroxylated surfaces with up to half-monolayer (1×2)-H coverages. Interestingly, while half-monolayer OH (H) overlayers on the Zn-polar (O-polar) faces satisfy the ECR and result in fully compensated semiconducting surfaces, experimental studies in both ambient and ultrahigh vacuum (UHV) conditions provide evidence for monolayer (1×1) OH (H) coverages and metallic (i.e., electron-accumulated) surfaces.…”

Section: Introductionmentioning

confidence: 89%

Influence of polarity and hydroxyl termination on the band bending at ZnO surfaces

et al. 2013

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Surface sensitive synchrotron x-ray photoelectron spectroscopy (XPS) and real-time in situ XPS were used to study the thermal stability of the hydroxyl termination and downward band bending on the polar surfaces of ZnO single crystals. On the O-polar face, the position of the Fermi level could be reversibly cycled between the conduction band and the band gap over an energetic distance of approximately 0.8 eV (similar to 1/4 of the band gap) by controlling the surface H coverage using simple ultrahigh vacuum (UHV) heat treatments up to 750 degrees C, dosing with H2O/H-2 and atmospheric exposure. A metallic to semiconductorlike transition in the electronic nature of the O-polar face was observed at an H coverage of approximately 0.9 monolayers. For H coverage less than this, semiconducting (depleted) O-polar surfaces were created that were reasonably stable in UHV conditions. In contrast, the downward band bending on the Zn-polar face was significantly more resilient, and depleted surfaces could not be prepared by heat treatment alone.preprintPeer reviewe

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Section: Introductionmentioning

confidence: 89%

Influence of polarity and hydroxyl termination on the band bending at ZnO surfaces

et al. 2013

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“…56,57 Because of the complexity involved in modeling these surfaces, they lie outside the scope of the current article.…”

Section: Methodsmentioning

confidence: 99%

An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System

et al. 2013

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We have developed an efficient scheme for the generation of accurate repulsive potentials for self-consistent charge density-functional-based tight-binding calculations, which involves energy-volume scans of bulk polymorphs with different coordination numbers. The scheme was used to generate an optimized parameter set for various ZnO polymorphs. The new potential was subsequently tested for ZnO bulk, surface, and nanowire systems as well as for water adsorption on the low-index wurtzite (101̅0) and (112̅0) surfaces. By comparison to results obtained at the density functional level of theory, we show that the newly generated repulsive potential is highly transferable and capable of capturing most of the relevant chemistry of ZnO and the ZnO/water interface.

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“…Previous modelling of ZnO polar surfaces suggest that O vacancies [15] could be present as a means of stabilising the polar (0001) face. However, small scale structures used for fitting this model agree with experimental results indicating that the O-terminated polar face closely resembles the bulk termination [16] and that no defects other than (1010) steps on the surface appear [17].…”

Section: Introductionmentioning

confidence: 99%

Development of a ReaxFF potential for Ag/Zn/O and application to Ag deposition on ZnO

et al. 2016

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A new empirical potential has been derived to model an Ag-Zn-O system. Additional parameters have been included into the reactive force field (ReaxFF) parameter set established for ZnO to describe the interaction between Ag and ZnO for use in molecular dynamics (MD) simulations. The reactive force field parameters have been fitted to density functional theory (DFT) calculations performed on both bulk crystal and surface structures. ReaxFF accurately reproduces the equations of state determined for silver, silver zinc alloy and silver oxide crystals via DFT. It also compares well to DFT binding energies and works of separation for Ag on a ZnO surface. The potential was then used to model single point Ag deposition on polar (0001) and non-polar (1010) orientations of a ZnO wurtzite substrate, at di↵erent energies. Simulation results then predict that maximum Ag adsorption on a ZnO surface requires deposition energies of  10 eV.

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Stabilization mechanism for the polar ZnO(0001¯)-O surface

Cited by 81 publications

References 32 publications

Influence of polarity and hydroxyl termination on the band bending at ZnO surfaces

Influence of polarity and hydroxyl termination on the band bending at ZnO surfaces

An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System

Development of a ReaxFF potential for Ag/Zn/O and application to Ag deposition on ZnO

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