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DFT study on electronic structures and optical absorption properties of C, S cation- doped SrTiO3

100%

Liu J., Wang L., Liu J., Wang T., Qu W., Li Z.

Open Physics

2009

vol. 7

issue 4

762-767

The effects of C cation and S cation doping on the electronic structures and optical properties of SrTiO3 are investigated by density function theory (DFT) calculations. The calculated results reveal that the top of the valence band is predominately made up of the O 2p states for the pure SrTiO3. When SrTiO3 was doped with C cation and S cation, the top of the valence bands consists mainly of O 2p+C 2s hybrid orbitals and O 2p+S 3s hybrid orbitals, respectively. The band gap of SrTiO3 is narrowed by the doping with C cation and S cation, especially for the C and S-codoped SrTiO3. Moreover, the red shifts of the absorption edge are found by the calculated optical properties, which is consistent with reported experiment results. It is the explanation for their visible light respondency by the presence of C 2s and S 3s states on the upper edge of the valence band. All of these results can explain the good photocatalytic properties of C, S cation-codoped SrTiO3 under visible light irradiation.

Synthesis of SrTiO3 by the Calcination of SrCO3 and TiO2 Mixtures Intensively Ground by Means of High Energy Milling

88%

Rocha-Rangel E., Pech-Rodríguez W. J., López-Hernández J., Calles-Arriaga C. A., Armendáriz-Mireles E. N., Castillo-Robles J. A., Rodríguez-García J. A., Rocha-Rangel E., Pech-Rodríguez W. J., López-Hernández J., Calles-Arriaga C. A., Armendáriz-Mireles E. N., Castillo-Robles J. A., Rodríguez-García J. A.

Archives of Metallurgy and Materials

2020

vol. 65

issue 2

First-principles study of electronic structure and optical properties of Sr(Ti,Zr)O3

88%

Celik G., Cabuk S.

Open Physics

2013

vol. 11

issue 3

387-393

Electronic and optical properties of Sr(Ti,Zr)O3 crystals in the cubic (Pm-3m) and tetragonal (I4/mcm) phase were calculated by the first-principles calculations using the density functional theory and the local density approximation. The band structure of cubic and tetragonal phases show an indirect band gap at (R-Γ) point and at (M-Γ) point in the Brillouin zone, respectively. The linear photon-energy dependent dielectric functions and some optical properties such as the absorption coefficient, energy-loss function and reflectivity are calculated for both phases. The optical properties of tetragonal phase of Sr(Ti,Zr)O3 were investigated by theoretical methods for the first time. We have also made some comparisons with the available related experimental and theoretical data.

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2 Open Physics

1 Archives of Metallurgy and Materials

1 2020

1 2013

1 2009

1 Armendáriz-Mireles E. N.

1 Cabuk S.

1 Calles-Arriaga C. A.

1 Castillo-Robles J. A.

1 Celik G.

1 Li Z.

1 Liu J.

1 López-Hernández J.

1 Pech-Rodríguez W. J.

1 Qu W.

1 Rocha-Rangel E.

1 Rodríguez-García J. A.

1 Wang L.

1 Wang T.

Search results

DFT study on electronic structures and optical absorption properties of C, S cation- doped SrTiO3

Synthesis of SrTiO3 by the Calcination of SrCO3 and TiO2 Mixtures Intensively Ground by Means of High Energy Milling

First-principles study of electronic structure and optical properties of Sr(Ti,Zr)O3