Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Regulation and prediction of defect-related properties in ZnO nanosheets: synthesis, morphological and structural parameters, DFT study and QSPR modelling. / Kochnev, N.D. ; Tkachenko, D.S. ; Kirsanov, D.O. ; Bobrysheva, N.P. ; Osmolowsky, M.G. ; Voznesenskiy, M.A. ; Osmolovskaya, O.M. .
в: Applied Surface Science, Том 621, 156828, 01.06.2023.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Regulation and prediction of defect-related properties in ZnO nanosheets: synthesis, morphological and structural parameters, DFT study and QSPR modelling
AU - Kochnev, N.D.
AU - Tkachenko, D.S.
AU - Kirsanov, D.O.
AU - Bobrysheva, N.P.
AU - Osmolowsky, M.G.
AU - Voznesenskiy, M.A.
AU - Osmolovskaya, O.M.
N1 - Funding information: Scientific research were performed at the research park of St. Petersburg State University: Centre for X-ray Diffraction Studies, Centre for Innovative Technologies of Composite Nanomaterials, Chemical Analysis and Materials Research Centre, Centre for Physical Methods of Surface Investigation, Computing Centre, and Centre for Optical and Laser Materials Research, Interdisciplinary Resource Centre for Nanotechnology. © Copyright 2023 Elsevier B.V., All rights reserved.
PY - 2023/6/1
Y1 - 2023/6/1
N2 - The work is aimed to consider photocatalytic efficiency and photoluminescence dependence on oxygen vacancies and other crystal lattice defects in ZnO nanosheets in order to provide their regulation and perdictionA synthesis via precipitation method under different conditions followed by hydrothermal treatment under different temperatures to obtain series of nanosheet samples with various amounts of defects was performed. Obtained samples were fully characterized (SEM, XRD, FTIR, XPS, Raman, absorbance spectra). A novel approach has been proposed and applied to determine the amount of oxygen vacancies and defects from XPS and Raman spectroscopy data. Quantum-chemical calculations (DFT) were performed to obtain density of states and band structure and to study the impact of lattice parameters and oxygen vacancies on electronic structure.The photocatalytic properties under UV and visible light irradiation were studied. Relations between morphological, structural parameters and functional properties (photoluminescent and photocatalytic) of ZnO nanosheets using quantitative structure–property relationship (QSPR) method were established. The impact of defects in combinations with other parameters on functional properties was demonstrated. Revealed dependencies and QSPR model provide a possibility to predict functional properties of nanosheets can be used for the development of new materials.
AB - The work is aimed to consider photocatalytic efficiency and photoluminescence dependence on oxygen vacancies and other crystal lattice defects in ZnO nanosheets in order to provide their regulation and perdictionA synthesis via precipitation method under different conditions followed by hydrothermal treatment under different temperatures to obtain series of nanosheet samples with various amounts of defects was performed. Obtained samples were fully characterized (SEM, XRD, FTIR, XPS, Raman, absorbance spectra). A novel approach has been proposed and applied to determine the amount of oxygen vacancies and defects from XPS and Raman spectroscopy data. Quantum-chemical calculations (DFT) were performed to obtain density of states and band structure and to study the impact of lattice parameters and oxygen vacancies on electronic structure.The photocatalytic properties under UV and visible light irradiation were studied. Relations between morphological, structural parameters and functional properties (photoluminescent and photocatalytic) of ZnO nanosheets using quantitative structure–property relationship (QSPR) method were established. The impact of defects in combinations with other parameters on functional properties was demonstrated. Revealed dependencies and QSPR model provide a possibility to predict functional properties of nanosheets can be used for the development of new materials.
KW - Zinc oxide
KW - Nanosheets
KW - Photocatalysis
KW - defects
KW - DFT
KW - QSPR
UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85149272704&origin=inward&txGid=a05aa4b79f3100812b17bfda974eaf00
U2 - 10.1016/j.apsusc.2023.156828
DO - 10.1016/j.apsusc.2023.156828
M3 - Article
VL - 621
JO - Applied Surface Science
JF - Applied Surface Science
SN - 0169-4332
M1 - 156828
ER -
ID: 103629268