DFT study of Se/Mn and Te/Mn codoped SrTiO3 for visible light-driven photocatlytic hydrogen production
Por:
Bentour, H., Belasfar, K., Boujnah, M., El Yadari, M., Benyoussef, A., El Kenz, A.
Publicada:
1 ene 2022
Resumen:
It is interesting to tune the band gap energy of SrTiO3 to harvest solar light for efficient photocatalytic hydrogen evolution. Commonly, doping is considered as promising way for band-gap engineering, due to its simplicity, effectiveness and low cost. In this theoretical research, we will demonstrate that codoping with tellurium and manganese is a promising way to alter the electronic structure and the absorption properties of SrTiO3 to increase its photocatalytic performance in the visible light range. Our results show that codoping with Se/Mn decreases the effective band gap energy of SrTiO3 by about 0.96 eV, while codoping with Te/Mn narrows significantly the band gap (by about 1.61eV), leading to an enormous absorption spectrum red-shifting. Besides, our findings show that the conduction band and valence band positions of SrTiO3 are optimized through Te/Mn codoping, in a way that makes the best use of its potential. © 2022 Elsevier B.V.
Filiaciones:
Bentour, H.:
Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Science, Mohammed V University of RabatP.O.B. 1014, Morocco
(Corresponding Author), Mohammed V Univ Rabat, Fac Sci, Lab Condensed Matter & Interdisciplinary Sci LaMC, POB 1014, Rabat, Morocco
Mohammed V Univ Rabat, Fac Sci, Lab Condensed Matter & Interdisciplinary Sci LaMC, POB 1014, Rabat, Morocco
Belasfar, K.:
Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Science, Mohammed V University of RabatP.O.B. 1014, Morocco
Mohammed V Univ Rabat, Fac Sci, Lab Condensed Matter & Interdisciplinary Sci LaMC, POB 1014, Rabat, Morocco
Boujnah, M.:
Institute of Materials Research, National Autonomous University of Mexico, Mexico City, 04510, Mexico
Univ Nacl Autonoma Mexico, Inst Mat Res, Mexico City 04510, DF, Mexico
El Yadari, M.:
Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Science, Mohammed V University of RabatP.O.B. 1014, Morocco
Research Team: Theory of Systems and Computer Science, Moulay Ismail University, Meknes, Morocco
Mohammed V Univ Rabat, Fac Sci, Lab Condensed Matter & Interdisciplinary Sci LaMC, POB 1014, Rabat, Morocco
Moulay Ismail Univ, Res Team Theory Syst & Comp Sci, Meknes, Morocco
Benyoussef, A.:
Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Science, Mohammed V University of RabatP.O.B. 1014, Morocco
Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat, Morocco
Hassan II Academy of Science and Technology, Rabat, Morocco
Mohammed V Univ Rabat, Fac Sci, Lab Condensed Matter & Interdisciplinary Sci LaMC, POB 1014, Rabat, Morocco
MAScIR, Inst Nanomat & Nanotechnol, Rabat, Morocco
Hassan II Acad Sci & Technol, Rabat, Morocco
El Kenz, A.:
Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Science, Mohammed V University of RabatP.O.B. 1014, Morocco
Mohammed V Univ Rabat, Fac Sci, Lab Condensed Matter & Interdisciplinary Sci LaMC, POB 1014, Rabat, Morocco
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