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Journal of Nanoparticle Research

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01.09.2020 | Research paper

Electronic structure of bulk and two-dimensional SrTiO₃: DFT calculation with GGA + U methods

verfasst von: Aqing Chen, Selvakumar V. Nair, Bojan Miljkovic, Christina Souza, Harry E. Ruda, Zhenguo Ji

Erschienen in: Journal of Nanoparticle Research | Ausgabe 9/2020

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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 U_Ti-3d = 6.0 eV and U_Sr-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-SrTiO_3.

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Titel: Electronic structure of bulk and two-dimensional SrTiO3: DFT calculation with GGA + U methods
verfasst von: Aqing Chen
Selvakumar V. Nair
Bojan Miljkovic
Christina Souza
Harry E. Ruda
Zhenguo Ji
Publikationsdatum: 01.09.2020
Verlag: Springer Netherlands
Erschienen in: Journal of Nanoparticle Research / Ausgabe 9/2020
Print ISSN: 1388-0764
Elektronische ISSN: 1572-896X
DOI: https://doi.org/10.1007/s11051-020-04994-5

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