Bocharov, DmitryChesnokov, AndreiChikvaidze, GeorgeGabrusenoks, JevgenijsIgnatans, ReinisKalendarev, RobertKrack, MatthiasKundzins, KarlisKuzmin, AlexeiMironova-Ulmane, NinaPudza, IngaPuust, LauritsSildos, IlmoVasil'chenko, EvgeniZubkins, MartinsPurans, Juris2022-01-312022-01-312022-01-312022-01-0110.1016/j.jpcs.2021.110318https://infoscience.epfl.ch/handle/20.500.14299/185008WOS:000701855200005Nanocrystalline zinc peroxide (nano-ZnO2) was synthesized through a hydrothermal process and comprehensively studied using several experimental techniques. Its crystal structure was characterized by X-ray diffraction, and the average crystallite size of 22 nm was estimated by Rietveld refinement. The temperature-dependent local environment around zinc atoms was reconstructed using reverse Monte Carlo (RMC) analysis from the Zn K-edge X-ray absorption spectra. The indirect band gap of about 4.6 eV was found using optical absorption spectroscopy. Lattice dynamics of nano-ZnO2 was studied by infrared and Raman spectroscopy. In situ Raman measurements indicate the stability of nano-ZnO2 up to 250 degrees C above which it decomposes into ZnO and O-2. The obtained experimental results were supported by first-principles density functional theory (DFT) calculations.Chemistry, MultidisciplinaryPhysics, Condensed MatterChemistryPhysicszno2x-ray diffractionx-ray absorption spectroscopyinfrared spectroscopyraman spectroscopyfirst-principles calculationszno2 nanoparticles synthesisx-rayoptical-propertiesthermal-decompositionthin-filmsoxide nanoparticleslaser-ablationtemperaturetransformationfrequenciestext::journal::journal article::research article