Influence of Sr doping on BaTiO3 properties: A combined DFT and experimental approach
Barium titanate (BaTiO3) has been extensively used as a compound due to its potential for optoelectronics and electronic applications. The density functional theory (DFT) calculations as well as chemically prepared thin films were used to investigate the effect of the alkaline earth metal Sr on the...
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Elsevier
2024-12-01
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| author | Maria Khalil Muhammad Tauseef Qureshi Mahmoud Al Elaimi Lubna Aamir Munir Ahmad Musfira Saleem Murtaza Saleem |
| author_facet | Maria Khalil Muhammad Tauseef Qureshi Mahmoud Al Elaimi Lubna Aamir Munir Ahmad Musfira Saleem Murtaza Saleem |
| author_sort | Maria Khalil |
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| description | Barium titanate (BaTiO3) has been extensively used as a compound due to its potential for optoelectronics and electronic applications. The density functional theory (DFT) calculations as well as chemically prepared thin films were used to investigate the effect of the alkaline earth metal Sr on the electronic, thermoelectric, structural, morphological, and optical properties of the BaTiO3 host matrix. It was found in band structure analysis that the bandgap nature changed from indirect to direct bandgap upon incorporation of the Sr atom into the BaTiO3 host lattice. Thermoelectric characteristics showed notable changes in response to temperature and doping. The investigation demonstrated that optimized electrical conductivity, reduced thermal conductivity, and an enhanced Seebeck coefficient were achieved with a precise (5.55 %) Sr content. XRD analysis revealed the cubic phase of the prepared thin films. Morphological investigation showed the evolution of grain with the increase in dopant contents. The theoretical and experimentally measured optical characteristics also revealed that Sr doping improved the material’s refractive index, conductivity, and absorption coefficient in the visible and ultraviolet energy ranges. Significant enhancements in electronic, thermoelectric, and optical properties suggest that doped BaTiO3 could be considered a potential applicant for optoelectronic as well as thermoelectric applications. |
| format | Article |
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| institution | Kabale University |
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| language | English |
| publishDate | 2024-12-01 |
| publisher | Elsevier |
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| spelling | doaj-art-f956cb2fed3348308ce2765d13f5e97f2024-12-19T10:53:43ZengElsevierResults in Physics2211-37972024-12-0167108041Influence of Sr doping on BaTiO3 properties: A combined DFT and experimental approachMaria Khalil0Muhammad Tauseef Qureshi1Mahmoud Al Elaimi2Lubna Aamir3Munir Ahmad4Musfira Saleem5Murtaza Saleem6Department of Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore 54000, Pakistan; Department of Physics, Mirpur University of Science and Technology (MUST), Mirpur 10250, AJK, PakistanDepartment of Basic Sciences, College of Preparatory Year, University of Ha’il, Ha’il 55476, Saudi Arabia; Department of Diagnostic Radiology, College of Applied Medical Sciences, University of Ha’il, Ha’il 2240, Saudi Arabia; Corresponding authors at: Department of Basic Sciences, College of Preparatory Year, University of Ha’il, Ha’il 55476, Saudi Arabia (M.T. Qureshi).Department of Basic Sciences, College of Preparatory Year, University of Ha’il, Ha’il 55476, Saudi ArabiaDepartment of Physics, College of Science for Girls, Aja Campus, University of Ha’il, Ha’il 8145, Saudi ArabiaShenzhen Key Laboratory of Advanced Thin Films and Applications, College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, ChinaDepartment of Physics, SBASSE, Lahore University of Management Sciences, Lahore 54792, PakistanDepartment of Physics, SBASSE, Lahore University of Management Sciences, Lahore 54792, Pakistan; Corresponding authors at: Department of Basic Sciences, College of Preparatory Year, University of Ha’il, Ha’il 55476, Saudi Arabia (M.T. Qureshi).Barium titanate (BaTiO3) has been extensively used as a compound due to its potential for optoelectronics and electronic applications. The density functional theory (DFT) calculations as well as chemically prepared thin films were used to investigate the effect of the alkaline earth metal Sr on the electronic, thermoelectric, structural, morphological, and optical properties of the BaTiO3 host matrix. It was found in band structure analysis that the bandgap nature changed from indirect to direct bandgap upon incorporation of the Sr atom into the BaTiO3 host lattice. Thermoelectric characteristics showed notable changes in response to temperature and doping. The investigation demonstrated that optimized electrical conductivity, reduced thermal conductivity, and an enhanced Seebeck coefficient were achieved with a precise (5.55 %) Sr content. XRD analysis revealed the cubic phase of the prepared thin films. Morphological investigation showed the evolution of grain with the increase in dopant contents. The theoretical and experimentally measured optical characteristics also revealed that Sr doping improved the material’s refractive index, conductivity, and absorption coefficient in the visible and ultraviolet energy ranges. Significant enhancements in electronic, thermoelectric, and optical properties suggest that doped BaTiO3 could be considered a potential applicant for optoelectronic as well as thermoelectric applications.http://www.sciencedirect.com/science/article/pii/S2211379724007265DFTBaTiO3Sr dopingElectronic propertiesOptical propertiesThermoelectric properties |
| spellingShingle | Maria Khalil Muhammad Tauseef Qureshi Mahmoud Al Elaimi Lubna Aamir Munir Ahmad Musfira Saleem Murtaza Saleem Influence of Sr doping on BaTiO3 properties: A combined DFT and experimental approach Results in Physics DFT BaTiO3 Sr doping Electronic properties Optical properties Thermoelectric properties |
| title | Influence of Sr doping on BaTiO3 properties: A combined DFT and experimental approach |
| title_full | Influence of Sr doping on BaTiO3 properties: A combined DFT and experimental approach |
| title_fullStr | Influence of Sr doping on BaTiO3 properties: A combined DFT and experimental approach |
| title_full_unstemmed | Influence of Sr doping on BaTiO3 properties: A combined DFT and experimental approach |
| title_short | Influence of Sr doping on BaTiO3 properties: A combined DFT and experimental approach |
| title_sort | influence of sr doping on batio3 properties a combined dft and experimental approach |
| topic | DFT BaTiO3 Sr doping Electronic properties Optical properties Thermoelectric properties |
| url | http://www.sciencedirect.com/science/article/pii/S2211379724007265 |
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