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 -