Electronic structure of bulk and two-dimensional SrTiO3: DFT calculation with GGA + U methods
Source abstract
Abstract
Electron structure of bulk and two-dimensional SrTiO3 (2D-SrTiO3) 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 SrTiO3 of 3.52 eV and indirect band gap of 3.06 eV were obtained with the optimum UTi-3d = 6.0 eV and USr-3d = 3.0 eV. It is found that the electronic structure of 2D-SrTiO3 is strongly affected by the surface atoms. Most interestingly, the band gap of 2D-SrTiO3 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-SrTiO3.
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Research context
OpenAlex topics: Electronic and Structural Properties of Oxides · Semiconductor materials and devices · Magnetic and transport properties of perovskites and related materials
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References (25)
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