Electron structure of bulk and two-dimensional SrTiO 3 (2D-SrTiO 3 ) were calculated using the first-principle approach based on the density functional theory (DFT) with GGA + U methods. An accurate… Click to show full abstract
Electron structure of bulk and two-dimensional SrTiO 3 (2D-SrTiO 3 ) were calculated using the first-principle approach based on the density functional theory (DFT) with GGA + U methods. An accurate direct band gap of bulk SrTiO 3 of 3.52 eV and indirect band gap of 3.06 eV were obtained with the optimum U Ti-3d = 6.0 eV and U Sr-3d = 3.0 eV. It is found that the electronic structure of 2D-SrTiO 3 is strongly affected by the surface atoms. Most interestingly, the band gap of 2D-SrTiO 3 is much smaller than that of the bulk material and is nearly independent of thickness. The origin of this behavior is traced to the nature of the conduction band in 2D-SrTiO 3. Graphical abstract
Journal Title: Journal of Nanoparticle Research
Year Published: 2020
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