Novel Tl2GeX6 (X=Cl,Br) double perovskites for solar cell, optoelectronic, and thermoelectric applications: A DFT investigation
This study aims to investigate the structural, mechanical, optical, electronic, and thermoelectric properties of novel double perovskites Tl2GeCl6 and Tl2GeBr6. The Quantum Espresso code was employed to perform the Density Functional Theory (DFT) calculation on the perovskites’ characteristics. The...
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| Language: | English |
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Elsevier
2024-12-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022424002937 |
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| author | Redi Kristian Pingak Amine Harbi Soukaina Bouhmaidi Albert Z. Johannes Nikodemus U.J. Hauwali Wahidullah Khan Fidelis Nitti David Tambaru M. Moutaabbid Larbi Setti |
| author_facet | Redi Kristian Pingak Amine Harbi Soukaina Bouhmaidi Albert Z. Johannes Nikodemus U.J. Hauwali Wahidullah Khan Fidelis Nitti David Tambaru M. Moutaabbid Larbi Setti |
| author_sort | Redi Kristian Pingak |
| collection | DOAJ |
| description | This study aims to investigate the structural, mechanical, optical, electronic, and thermoelectric properties of novel double perovskites Tl2GeCl6 and Tl2GeBr6. The Quantum Espresso code was employed to perform the Density Functional Theory (DFT) calculation on the perovskites’ characteristics. The results indicated that both materials exhibit chemical and structural stability, with equilibrium lattice constants of 10.08 Å and 10.55 Å for Tl2GeCl6 and Tl2GeBr6, respectively. The calculated elastic parameters and elastic moduli data also demonstrated that the new double perovskites exhibit mechanical stability while the calculated electronic band structure and the density of states using the PBE functional indicated that the materials are semiconductors with energy gap values of 0.3 eV for Tl2GeBr6 and 1.72 eV for Tl2GeCl6, respectively. Using more accurate SCAN approximation, the energy gaps were refined to 0.53 eV for Tl2GeBr6 and 2.10 eV for Tl2GeCl6. Additionally, the calculated dielectric functions, extinction coefficient and absorption coefficients of Tl2GeCl6 and Tl2GeBr6 strongly suggest the exceptional optical response of these materials. Notably, Tl2GeBr6 is estimated to have a particularly strong visible-light absorption capacity, positioning it as a promising absorber for perovskite solar cells. These findings are also supported by the low reflectivity values observed. Finally, the analysis of their thermoelectric properties revealed the excellent thermoelectric properties of Tl2GeCl6 and Tl2GeBr6, as indicated by their high figures of merit, predicted to be 0.73 and 0.68 for the respective perovskites. |
| format | Article |
| id | doaj-art-beda5bd1a00a42568aab36b3a80d94a9 |
| institution | Kabale University |
| issn | 2667-0224 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj-art-beda5bd1a00a42568aab36b3a80d94a92024-11-27T05:03:45ZengElsevierChemical Physics Impact2667-02242024-12-019100749Novel Tl2GeX6 (X=Cl,Br) double perovskites for solar cell, optoelectronic, and thermoelectric applications: A DFT investigationRedi Kristian Pingak0Amine Harbi1Soukaina Bouhmaidi2Albert Z. Johannes3Nikodemus U.J. Hauwali4Wahidullah Khan5Fidelis Nitti6David Tambaru7M. Moutaabbid8Larbi Setti9Department of Physics, Faculty of Science and Engineering, the University of Nusa Cendana, Kupang, 85001, Indonesia; Corresponding author.University Hassan II of Casablanca, Laboratory of Chemistry and Physics of Materials LCPM, Faculty of Sciences Ben M'Sick, Department of Chemistry, Casablanca, MoroccoLaboratory of Advanced Science and Technologies, FPL, Abdelmalek Essaadi University, Tetouan, MoroccoDepartment of Physics, Faculty of Science and Engineering, the University of Nusa Cendana, Kupang, 85001, IndonesiaDepartment of Physics Education, Faculty of Teacher Training and Education, the University of Nusa Cendana, Kupang, 85001 IndonesiaGraduate Program of Materials Science, UFRGS, BrasilDepartment of Chemistry, Faculty of Science and Engineering, the University of Nusa Cendana, Kupang, 85001, IndonesiaDepartment of Chemistry, Faculty of Science and Engineering, the University of Nusa Cendana, Kupang, 85001, IndonesiaUniversity Hassan II of Casablanca, Laboratory of Chemistry and Physics of Materials LCPM, Faculty of Sciences Ben M'Sick, Department of Chemistry, Casablanca, MoroccoLaboratory of Advanced Science and Technologies, FPL, Abdelmalek Essaadi University, Tetouan, MoroccoThis study aims to investigate the structural, mechanical, optical, electronic, and thermoelectric properties of novel double perovskites Tl2GeCl6 and Tl2GeBr6. The Quantum Espresso code was employed to perform the Density Functional Theory (DFT) calculation on the perovskites’ characteristics. The results indicated that both materials exhibit chemical and structural stability, with equilibrium lattice constants of 10.08 Å and 10.55 Å for Tl2GeCl6 and Tl2GeBr6, respectively. The calculated elastic parameters and elastic moduli data also demonstrated that the new double perovskites exhibit mechanical stability while the calculated electronic band structure and the density of states using the PBE functional indicated that the materials are semiconductors with energy gap values of 0.3 eV for Tl2GeBr6 and 1.72 eV for Tl2GeCl6, respectively. Using more accurate SCAN approximation, the energy gaps were refined to 0.53 eV for Tl2GeBr6 and 2.10 eV for Tl2GeCl6. Additionally, the calculated dielectric functions, extinction coefficient and absorption coefficients of Tl2GeCl6 and Tl2GeBr6 strongly suggest the exceptional optical response of these materials. Notably, Tl2GeBr6 is estimated to have a particularly strong visible-light absorption capacity, positioning it as a promising absorber for perovskite solar cells. These findings are also supported by the low reflectivity values observed. Finally, the analysis of their thermoelectric properties revealed the excellent thermoelectric properties of Tl2GeCl6 and Tl2GeBr6, as indicated by their high figures of merit, predicted to be 0.73 and 0.68 for the respective perovskites.http://www.sciencedirect.com/science/article/pii/S2667022424002937Ge-based perovskitesOptoelectronic propertiesThermoelectric propertiesDFTQuantum espressoSolar cells |
| spellingShingle | Redi Kristian Pingak Amine Harbi Soukaina Bouhmaidi Albert Z. Johannes Nikodemus U.J. Hauwali Wahidullah Khan Fidelis Nitti David Tambaru M. Moutaabbid Larbi Setti Novel Tl2GeX6 (X=Cl,Br) double perovskites for solar cell, optoelectronic, and thermoelectric applications: A DFT investigation Chemical Physics Impact Ge-based perovskites Optoelectronic properties Thermoelectric properties DFT Quantum espresso Solar cells |
| title | Novel Tl2GeX6 (X=Cl,Br) double perovskites for solar cell, optoelectronic, and thermoelectric applications: A DFT investigation |
| title_full | Novel Tl2GeX6 (X=Cl,Br) double perovskites for solar cell, optoelectronic, and thermoelectric applications: A DFT investigation |
| title_fullStr | Novel Tl2GeX6 (X=Cl,Br) double perovskites for solar cell, optoelectronic, and thermoelectric applications: A DFT investigation |
| title_full_unstemmed | Novel Tl2GeX6 (X=Cl,Br) double perovskites for solar cell, optoelectronic, and thermoelectric applications: A DFT investigation |
| title_short | Novel Tl2GeX6 (X=Cl,Br) double perovskites for solar cell, optoelectronic, and thermoelectric applications: A DFT investigation |
| title_sort | novel tl2gex6 x cl br double perovskites for solar cell optoelectronic and thermoelectric applications a dft investigation |
| topic | Ge-based perovskites Optoelectronic properties Thermoelectric properties DFT Quantum espresso Solar cells |
| url | http://www.sciencedirect.com/science/article/pii/S2667022424002937 |
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