X‐ray characterisation of a bulk ZnO crystal

Shalimov, A.; Paszkowicz, W.; Grasza, K.; Skupiński, P.; Mycielski, A.; Bąk‐Misiuk, J.

doi:10.1002/pssb.200675143

Cited by 12 publications

(6 citation statements)

References 22 publications

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“…For the sample synthetized with X DZ = 56, the a and c parameters values were 3.2533 and 5.2129 Å, respectively, which are slightly shorter than the corresponding values determined for the sample synthetized with X DZ = 70 (3.2543 and 5.2137 Å). In addition, the lattice parameters for both analyzed samples were longer than the values typically reported in the literature for ZnO (3.2475 -3.2501 Å and 5.2038 -5.2075 Å, respectively [37,38]).…”

Section: Morphology and Crystalline Structurementioning

confidence: 52%

Metastability effects on the photoluminescence of ZnO nano-micro structures grown at low temperature and influence of the precursors on their morphology and structure

González¹,

Marin²,

Tirado³

et al. 2018

Mater. Res. Express

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Nanocrystalline ZnO films were grown on silicon substrate by hydrothermal synthesis at 125 °C, using diethanolamine as additive. A powder containing ZnO spheres, with diameters between 100 to 200 nm and formed by aggregation of ZnO nanoparticles, was also obtained as a secondary reaction product. The samples were studied by scanning electron microscopy, X-ray diffraction and photoluminescence (PL) spectroscopy. The effects of the [diethanolamine]/[Zn 2+ ] molar ratio on morphological, structural and optical properties were studied, as well as the effect of laser illumination (λ=325 nm) and annealing treatment on photoluminescence properties. The film samples exhibited a compact columnar structure, with thickness between 180 to 210 nm, which were not strongly affected by the diethanolamine concentration. The X-ray diffraction patterns from the films evidenced preferred orientation along the c-axis of the ZnO wurzite structure; while the nanospheres did not show any preferential crystalline direction. The PL spectra from the films showed large initial UV emission and a weak defect band centered in the yellow. A PL evolution while the samples were UV illuminated was observed. The relaxation of metastable phases (formed during the low temperature growth) involving the creation of point defects, is suggested. The predominance of the

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Section: Morphology and Crystalline Structurementioning

confidence: 52%

Metastability effects on the photoluminescence of ZnO nano-micro structures grown at low temperature and influence of the precursors on their morphology and structure

González¹,

Marin²,

Tirado³

et al. 2018

Mater. Res. Express

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“…Obviously, for the design of different nanostructured ZnO-based materials the deep comprehension of such anisotropic properties is essential. However, even in the case of bulk ZnO material the understanding of the local atomic structure and lattice dynamics is still far from complete [18,19].…”

Section: Introductionmentioning

confidence: 99%

Temperature dependence of the local structure and lattice dynamics of wurtzite-type ZnO

et al. 2014

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Temperature-dependent (10-300 K) Zn K-edge EXAFS spectra for polycrystalline wurtzite-type ZnO were analysed using ab initio multiple-scattering theory and taking into account anisotropy of the crystallographic structure and thermal disorder. We employed two different simulation approaches: classical molecular dynamics (MD) and reverse Monte Carlo coupled with evolutionary algorithm (RMC/EA method). The accuracy of several forcefield models, which are commonly used in the MD simulations of bulk and nanostructured ZnO, was tested based on a comparison between the experimental and simulated Zn K-edge EXAFS spectra. It was found that available force-field models fail to describe accurately many-atom distribution functions. More accurate solution was obtained by the RMC/EA method, which allowed us also to resolve the non-equivalent groups of atoms in the first two coordination shells around absorbing Zn atom and to follow the changes of structural parameters with temperature variation. It was found that upon increasing temperature the structure of ZnO becomes more anisotropic due to the increase of internal parameter u of the oxygen Wyckoff position (2b) and related Zn 0 -O 2 distances.

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“…Thus, AIMD simulations reproduce well the thermal expansion of the lattice. Note that there is some scattering in the experimental values of the lattice parameters of ZnO at 300 K [44]. The Zn K-edge EXAFS χ(k)k 2 spectra and their Fourier transforms (FTs) calculated at 300, 600, 900 and 1200 K based on the results of the AIMD simulations using the NpT ensemble are shown in Figure 2 in comparison with the experimental data.…”

Section: Resultsmentioning

confidence: 99%

Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

et al. 2021

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Wurtzite-type zinc oxide (w-ZnO) is a widely used material with a pronounced structural anisotropy along the c axis, which affects its lattice dynamics and represents a difficulty for its accurate description using classical models of interatomic interactions. In this study, ab initio molecular dynamics (AIMD) was employed to simulate a bulk w-ZnO phase in the NpT ensemble in the high-temperature range from 300 K to 1200 K. The results of the simulations were validated by comparison with the experimental Zn K-edge extended X-ray absorption fine structure (EXAFS) spectra and known diffraction data. AIMD NpT simulations reproduced well the thermal expansion of the lattice, and the pronounced anharmonicity of Zn–O bonding was observed above 600 K. The values of mean-square relative displacements and mean-square displacements for Zn–O and Zn–Zn atom pairs were obtained as a function of interatomic distance and temperature. They were used to calculate the characteristic Einstein temperatures. The temperature dependences of the O–Zn–O and Zn–O–Zn bond angle distributions were also determined.

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X‐ray characterisation of a bulk ZnO crystal

Cited by 12 publications

References 22 publications

Metastability effects on the photoluminescence of ZnO nano-micro structures grown at low temperature and influence of the precursors on their morphology and structure

Metastability effects on the photoluminescence of ZnO nano-micro structures grown at low temperature and influence of the precursors on their morphology and structure

Temperature dependence of the local structure and lattice dynamics of wurtzite-type ZnO

Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

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