Integration techniques for surface X-ray diffraction data obtained with a two-dimensional detector

Drnec, Jakub; Zhou, Tao; Pintea, Sebastian; Onderwaater, Willem G.; Vlieg, E.; Renaud, Gilles; Felici, Roberto

doi:10.1107/s1600576713032342

Cited by 39 publications

(37 citation statements)

References 14 publications

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“…The total uncertainty on the experimental structure factors is dominated by the systematic error estimated to be 6.1%, according to Ref. 16; the statistical error being everywhere smaller than 1 %.…”

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Topography of the graphene/Ir(111) moiré studied by surface x-ray diffraction

et al. 2015

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The structure of a graphene monolayer on Ir(111) has been investigated in situ in the growth chamber by surface x-ray diffraction including the specular rod, which allows disentangling the effect of the sample roughness from that of the nanorippling of graphene and iridium along the moir-like pattern between graphene and Ir(111). Accordingly we are able to provide precise estimates of the undulation associated with this nanorippling, which is small in this weakly interacting graphene/metal system and thus proved difficult to assess in the past. The nanoripplings of graphene and iridium are found in phase, i.e. the in-plane position of their height maxima coincide, but the amplitude of the height modulation is much larger for graphene (0.379 ± 0.044Å) than, e.g., for the topmost Ir layer (0.017 ± 0.002Å). The average graphene-Ir distance is found to be 3.38 ± 0.04Å.Graphene, a monoatomic layer of carbon atoms arranged in a honeycomb lattice, has been investigated thoroughly in the past ten years because of its exceptional properties, which hold promises for numerous applications.1 Transition metal surfaces form a broad family of substrates for the growth of large area, high quality graphene.2 New properties can be induced in graphene through the interaction with the substrate, e.g. electronic bandgaps, 3 spin-polarization 4 and superconductivity.5 In most graphene-on-metal systems, the interaction is modulated at the nanoscale, due to lattice mismatch between graphene and the metal, which results in twodimensional patterns with periodicity of the order of nanometers, often referred to as "moirs", following an analogy with the beating of optical waves through two mismatched periodic lattices (e.g. tissue veils). Knowledge on the topographic properties of these moirs, i.e. the average graphene-metal distance, and the perpendicular-to-the-surface amplitude of the graphene and metal undulations across the moir, is desirable in view of characterizing the interaction and rationalizing the other properties.

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“…16. PyRod was also used to simulate the structure factors using the model described below, and to refine the structural parameters of this model with the help of a least squares fit of the simulation to the data.…”

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Topography of the graphene/Ir(111) moiré studied by surface x-ray diffraction

et al. 2015

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“…The advent of pixel‐resolved area detectors in the 2000s accelerated the measurement of crystal truncation rods by simultaneously measuring the entire signal and background. [ 59,61,66 ] Such detectors act as cameras that can resolve X‐ray photons over a range of angles determined by the detector size, slit size, and the sample‐detector distance. A typical modern area detector at a distance of 1 m from the sample could subtend several degrees in each direction with each pixel resolving ≈0.01°.…”

Section: Theory and Measurement Of Ctrsmentioning

confidence: 99%

High‐Resolution Crystal Truncation Rod Scattering: Application to Ultrathin Layers and Buried Interfaces

Disa

Walker

Ahn

2020

Adv Materials Inter

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In crystalline materials, the presence of surfaces or interfaces gives rise to crystal truncation rods (CTRs) in their X‐ray diffraction patterns. While structural properties related to the bulk of a crystal are contained in the intensity and position of Bragg peaks in X‐ray diffraction, CTRs carry detailed information about the atomic structure at the interface. Developments in synchrotron X‐ray sources, instrumentation, and analysis procedures have made CTR measurements into extremely powerful tools to study atomic reconstructions and relaxations occurring in a wide variety of interfacial systems, with relevance to chemical and electronic functionalities. In this review, an overview of the use of CTRs in the study of atomic structure at interfaces is provided. The basic theory, measurement, and analysis of CTRs are covered and applications from the literature are highlighted. Illustrative examples include studies of complex oxide thin films and multilayers.

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“…XRPD data were refined by means of full-profile Rietveld algorithm, using the EXPO2014 software [26]. The removal of the diffuse scattering, introduced by the presence of the water inside the electrochemical cell, has been operated by fitting the background of the signals with polynomials (first order for the l-scans and 18 terms Chebyshev polynomial for the ␦-scans) [27].…”

Section: Reciprocal Space Mapping Strategymentioning

confidence: 99%

“…These latter were obtained as Root Mean Square (RMS) of the background. It is worth to notice that the data sets have been projected on the hkl space with a resolution of 0.001 rlu [26,27]. …”

Section: Single Line Profile Analysismentioning

confidence: 99%

Operando SXRD of E-ALD deposited sulphides ultra-thin films: Crystallite strain and size

Giaccherini

Russo

Carlà

et al. 2018

Applied Surface Science

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a b s t r a c tElectrochemical Atomic Layer Deposition (E-ALD), exploiting surface limited electrodeposition of atomic layers, can easily grow highly ordered ultra-thin films and 2D structures. Among other compounds Cu x Zn y S grown by means of E-ALD on Ag(111) has been found particularly suitable for the solar energy conversion due to its band gap (1.61 eV). However its growth seems to be characterized by a micrometric thread-like structure, probably overgrowing a smooth ultra-thin films. On this ground, a SXRD investigation has been performed, to address the open questions about the structure and the growth of Cu x Zn y S by means of E-ALD. The experiment shows a pseudo single crystal pattern as well as a powder pattern, confirming that part of the sample grows epitaxially on the Ag(111) substrate. The growth of the film was monitored by following the evolution of the Bragg peaks and Debye rings during the E-ALD steps. Breadth and profile analysis of the Bragg peaks lead to a qualitative interpretation of the growth mechanism. This study confirms that Zn lead to the growth of a strained Cu 2 S-like structure, while the growth of the thread-like structure is probably driven by the release of the stress from the epitaxial phase.

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Integration techniques for surface X-ray diffraction data obtained with a two-dimensional detector

Cited by 39 publications

References 14 publications

Topography of the graphene/Ir(111) moiré studied by surface x-ray diffraction

Topography of the graphene/Ir(111) moiré studied by surface x-ray diffraction

High‐Resolution Crystal Truncation Rod Scattering: Application to Ultrathin Layers and Buried Interfaces

Operando SXRD of E-ALD deposited sulphides ultra-thin films: Crystallite strain and size

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