Energetic stability and photocatalytic activity of SrTiO3 nanowires: Ab initio simulations

A.V. Bandura, R.A. Evarestov, Y.F. Zhukovskii

Результат исследований: Научные публикации в периодических изданияхстатья

13 Цитирования (Scopus)


© The Royal Society of Chemistry 2015. First principles periodic calculations based on the density functional theory within the localized atomic orbital approach (DFT-LCAO) using the hybrid exchange-correlation potential PBE0 have been performed in order to simulate the structural and electronic properties of both stoichiometric and non-stoichiometric [001]-oriented four-faceted SrTiO3 (STO) nanowires (NW) of cubic structure. Their diameters have been varied from 0.3 up to 2.4 nm with a corresponding consequent change of NW cross-section from 2 × 2 to 5 × 5 extension of the lattice constant in bulk. Energetic stability of STO NW (both stoichiometric and non-stoichiometric) has been found to increase with the decrease of their formation energies together with the increase of NW diameter. The electronic structure calculations have shown that the width of the band gap changes in STO NWs of different structural types as compared to that in bulk being consequently reduced with the growth of NW diameter although th
Язык оригиналаанглийский
Страницы (с-по)24115-24125
ЖурналRSC Advances
Номер выпуска31
СостояниеОпубликовано - 2015

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