The impact of functionals on BiGaO3 structural, electronic, optical and thermoelectric properties
The functionals mBJ-LDA and mBJ-GGA result in high band gaps. BiGaO3 contains covalent bonds due to the mixing of O 2p states with the Bi and Ga s,p states. The Bi breadth PDOS was obviously less in the valence band region compared to Ga and O, with fewer peaks than there were for Ga and consequentl...
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| Format: | Article |
| Language: | English |
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Elsevier
2022-12-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022422000482 |
| _version_ | 1811204856265834496 |
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| author | K. Bouferrache L. Krache M.A. Ghebouli B. Ghebouli Sameh Ibrahim Ahmed M. Fatmi T. Chihi B. Gueridi |
| author_facet | K. Bouferrache L. Krache M.A. Ghebouli B. Ghebouli Sameh Ibrahim Ahmed M. Fatmi T. Chihi B. Gueridi |
| author_sort | K. Bouferrache |
| collection | DOAJ |
| description | The functionals mBJ-LDA and mBJ-GGA result in high band gaps. BiGaO3 contains covalent bonds due to the mixing of O 2p states with the Bi and Ga s,p states. The Bi breadth PDOS was obviously less in the valence band region compared to Ga and O, with fewer peaks than there were for Ga and consequently Ga-O hybridization is more powerful than Bi-O hybridization. All optical spectra obtained by using mBJ-GGA and EV-GGA approaches have the same profile. At the same energy as the indirect M-X band gap values of 2.24 and 2.56 eV for EV-GGA and mBJ-GGA, the imaginary component reaches non-zero magnitude. The increase in temperature from 300 to 800 K reduces the Seebeck coefficient in BiGaO3 from (3000 to 1500) μV/K. As p-type and n-type ZT have similar values, BiGaO3 has the same thermoelectric efficiency whether it is p-type or n-type. |
| first_indexed | 2024-04-12T03:20:42Z |
| format | Article |
| id | doaj.art-63ce8c7bfd5f4828896b1fc84f34371d |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2024-04-12T03:20:42Z |
| publishDate | 2022-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-63ce8c7bfd5f4828896b1fc84f34371d2022-12-22T03:49:55ZengElsevierChemical Physics Impact2667-02242022-12-015100110The impact of functionals on BiGaO3 structural, electronic, optical and thermoelectric propertiesK. Bouferrache0L. Krache1M.A. Ghebouli2B. Ghebouli3Sameh Ibrahim Ahmed4M. Fatmi5T. Chihi6B. Gueridi7Department of Physics, Faculty of Science, University of Mohamed Boudiaf, M'sila 28000, Algeria; Laboratory of Physics and Chemistry of Materials, University of Mohamed Boudiaf, M'sila 28000, AlgeriaPQSD Laboratory, Department of Physics, Faculty of Science, University Ferhat Abbas of Setif 1, Setif 19000, AlgeriaDepartment of Chemistry, Faculty of Technology, University of Mohamed Boudiaf, M'sila 28000, Algeria; Research Unit on Emerging Materials (RUEM), University of Setif 1, 19000, AlgeriaLaboratory of Studies Surfaces and Interfaces of Solids Materials, Department of Physics, Faculty of Science, University Ferhat Abbas of Setif 1, Setif 19000, AlgeriaDepartment of Physics, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaPQSD Laboratory, Department of Physics, Faculty of Science, University Ferhat Abbas of Setif 1, Setif 19000, Algeria; Corresponding author.PQSD Laboratory, Department of Physics, Faculty of Science, University Ferhat Abbas of Setif 1, Setif 19000, AlgeriaDepartment of Biology, Faculty of Natural and Life Sciences, University Ferhat Abbas of Setif 1, Setif 19000, AlgeriaThe functionals mBJ-LDA and mBJ-GGA result in high band gaps. BiGaO3 contains covalent bonds due to the mixing of O 2p states with the Bi and Ga s,p states. The Bi breadth PDOS was obviously less in the valence band region compared to Ga and O, with fewer peaks than there were for Ga and consequently Ga-O hybridization is more powerful than Bi-O hybridization. All optical spectra obtained by using mBJ-GGA and EV-GGA approaches have the same profile. At the same energy as the indirect M-X band gap values of 2.24 and 2.56 eV for EV-GGA and mBJ-GGA, the imaginary component reaches non-zero magnitude. The increase in temperature from 300 to 800 K reduces the Seebeck coefficient in BiGaO3 from (3000 to 1500) μV/K. As p-type and n-type ZT have similar values, BiGaO3 has the same thermoelectric efficiency whether it is p-type or n-type.http://www.sciencedirect.com/science/article/pii/S2667022422000482Band gapsmBJ-LDAmBJ-GGABiGaO3 |
| spellingShingle | K. Bouferrache L. Krache M.A. Ghebouli B. Ghebouli Sameh Ibrahim Ahmed M. Fatmi T. Chihi B. Gueridi The impact of functionals on BiGaO3 structural, electronic, optical and thermoelectric properties Chemical Physics Impact Band gaps mBJ-LDA mBJ-GGA BiGaO3 |
| title | The impact of functionals on BiGaO3 structural, electronic, optical and thermoelectric properties |
| title_full | The impact of functionals on BiGaO3 structural, electronic, optical and thermoelectric properties |
| title_fullStr | The impact of functionals on BiGaO3 structural, electronic, optical and thermoelectric properties |
| title_full_unstemmed | The impact of functionals on BiGaO3 structural, electronic, optical and thermoelectric properties |
| title_short | The impact of functionals on BiGaO3 structural, electronic, optical and thermoelectric properties |
| title_sort | impact of functionals on bigao3 structural electronic optical and thermoelectric properties |
| topic | Band gaps mBJ-LDA mBJ-GGA BiGaO3 |
| url | http://www.sciencedirect.com/science/article/pii/S2667022422000482 |
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