Structure of the ZnO(0001) surface studied by X-ray photoelectron diffraction

Galeotti, Monica; Atrei, A.; Bardi, Ugo; Rovida, G.; Torrini, Marco; Zanazzi, E.; Santucci, A.; Klimov, A. V.

doi:10.1016/0009-2614(94)87073-x

Cited by 24 publications

(11 citation statements)

References 10 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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]. Growth has previously been studied on both polar (0001)-O terminated and (0001)-Zn terminated surfaces experimentally [18] as polar surfaces have been shown to be very stable [19].…”

Section: Introductionsupporting

confidence: 70%

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

et al. 2016

View full text Add to dashboard Cite

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.

show abstract

Section: Introductionsupporting

confidence: 70%

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

et al. 2016

View full text Add to dashboard Cite

show abstract

“…The two faces are known to be structurally and chemically different. 1,2 They have been identified by x-ray diffraction, low energy electron diffraction, 3 photoelectron diffraction, 4 coaxial impact-collision ion scattering spectroscopy, 5 the sign of the piezoelectric coefficient, and etch rate measurements in HCl or H 2 NO. 6 In the current paper we compare photoluminescence ͑PL͒ measurements on the two polar faces of ZnO.…”

Section: Introductionmentioning

confidence: 99%

Photoluminescence measurements from the two polar faces of ZnO

Sherriff

Reynolds

Look

et al. 2000

Journal of Applied Physics

View full text Add to dashboard Cite

The crystal structure of ZnO is wurtzite and the stacking sequence of atomic layers along the ''c'' axis is not symmetric. As a result, a ZnO crystal surface that is normal to the c axis exposes one of two distinct polar faces, with ͑0001͒ being considered the O face and ͑0001͒ the Zn face. Photoluminescence ͑PL͒ measurements on the two faces reveal a striking difference. Two transitions are observed in PL that are dominant from the O face and barely observed in PL from the Zn face. These lines are identified as phonon replicas of a particular D 0 ,X transition using energy separations, excitation dependence, and time-resolved PL measurements. In addition, PL emission from free excitons is found to be more intense from the O face than from the Zn face.

show abstract

“…An XPD study 34 found a contraction of 25 % of d 12 , but like in the LEED analysis 28 , the wrong bulk structure of Ref. 29 was used in the scattering simulations.…”

mentioning

confidence: 99%

Density-functional study of the structure and stability of ZnO surfaces

2003

View full text Add to dashboard Cite

An extensive theoretical investigation of the nonpolar (1010) and (1120) surfaces as well as the polar zinc terminated (0001)-Zn and oxygen terminated (0001)-O surfaces of ZnO is presented. Particular attention is given to the convergence properties of various parameters such as basis set, k-point mesh, slab thickness, or relaxation constraints within LDA and PBE pseudopotential calculations using both plane wave and mixed basis sets. The pros and cons of different approaches to deal with the stability problem of the polar surfaces are discussed. Reliable results for the structural relaxations and the energetics of these surfaces are presented and compared to previous theoretical and experimental data, which are also concisely reviewed and commented.

show abstract

Structure of the ZnO(0001) surface studied by X-ray photoelectron diffraction

Cited by 24 publications

References 10 publications

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

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

Photoluminescence measurements from the two polar faces of ZnO

Density-functional study of the structure and stability of ZnO surfaces

Contact Info

Product

Resources

About