Customizing the optical, electronic and transport attributes of lead-free hybrid FASnBr3 perovskites triggered by spin-orbit coupling and strains
Organic-inorganic hybrid halide perovskites are emerging as promising materials for solar energy due to their unique structures and electronic properties. However, the commonly studied MAPbI3 and FAPbI3 are toxic and less stable, prompting the necessity for safer replacements. Using the density func...
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2025-01-01
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| author | Nusrat Jahan Farah B.H. Pritu Md Rasidul Islam Budrun Neher M Mahbubur Rahman Farid Ahmed |
| author_facet | Nusrat Jahan Farah B.H. Pritu Md Rasidul Islam Budrun Neher M Mahbubur Rahman Farid Ahmed |
| author_sort | Nusrat Jahan |
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| description | Organic-inorganic hybrid halide perovskites are emerging as promising materials for solar energy due to their unique structures and electronic properties. However, the commonly studied MAPbI3 and FAPbI3 are toxic and less stable, prompting the necessity for safer replacements. Using the density functional theory (DFT), this study explored the effects of strains and spin-orbit coupling (SOC) on Sn-based FASnBr3 perovskites and the accuracy and validity of the obtained results were confirmed with the existing experimental results. The FASnBr3 perovskites paraded direct bandgaps of 1.20 eV without SOC and 0.89 eV with SOC. The tensile strains upsurged the bandgaps, while compressive strains reduced them. The SOC significantly diminished the bandgaps and effective carrier mass, and 8 % of compressive strains with SOC showed unique bandgap behaviour. For unstrained FASnBr3 perovskites, the real dielectric constant was 4.4 at zero photon energy, with a peak of 6.5 in the visible range. The maximum loss occurred at a photon energy of 21.88 eV. It was also observed that the tensile strain increases the loss to 1.46 at 20.20 eV. The tensile strains also increased absorption, while compressive strains caused a redshift in the dielectric function, loss spectrum, and absorption peaks. Due to their excellent optical and electronic properties, FASnBr3 perovskites are considered highly promising for lead-free optoelectronic applications like LEDs, solar panels, lasers, and optical detectors. |
| format | Article |
| id | doaj-art-1fa19d25a65c4b218eff3a95d43a682c |
| institution | Kabale University |
| issn | 2405-8440 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
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| spelling | doaj-art-1fa19d25a65c4b218eff3a95d43a682c2025-02-02T05:28:28ZengElsevierHeliyon2405-84402025-01-01112e41886Customizing the optical, electronic and transport attributes of lead-free hybrid FASnBr3 perovskites triggered by spin-orbit coupling and strainsNusrat Jahan0Farah B.H. Pritu1Md Rasidul Islam2Budrun Neher3M Mahbubur Rahman4Farid Ahmed5Department of Physics, Jahangirnagar University, Savar, Dhaka, 1342, BangladeshDepartment of Physics, Jahangirnagar University, Savar, Dhaka, 1342, BangladeshDepartment of Electrical and Electronic Engineering, Bangamata Sheikh Fojilatunnesa Mujib Science and Technology University, Jamalpur, 2012, BangladeshDepartment of Physics, Jahangirnagar University, Savar, Dhaka, 1342, BangladeshDepartment of Physics, Jahangirnagar University, Savar, Dhaka, 1342, Bangladesh; Corresponding author.Department of Physics, Jahangirnagar University, Savar, Dhaka, 1342, BangladeshOrganic-inorganic hybrid halide perovskites are emerging as promising materials for solar energy due to their unique structures and electronic properties. However, the commonly studied MAPbI3 and FAPbI3 are toxic and less stable, prompting the necessity for safer replacements. Using the density functional theory (DFT), this study explored the effects of strains and spin-orbit coupling (SOC) on Sn-based FASnBr3 perovskites and the accuracy and validity of the obtained results were confirmed with the existing experimental results. The FASnBr3 perovskites paraded direct bandgaps of 1.20 eV without SOC and 0.89 eV with SOC. The tensile strains upsurged the bandgaps, while compressive strains reduced them. The SOC significantly diminished the bandgaps and effective carrier mass, and 8 % of compressive strains with SOC showed unique bandgap behaviour. For unstrained FASnBr3 perovskites, the real dielectric constant was 4.4 at zero photon energy, with a peak of 6.5 in the visible range. The maximum loss occurred at a photon energy of 21.88 eV. It was also observed that the tensile strain increases the loss to 1.46 at 20.20 eV. The tensile strains also increased absorption, while compressive strains caused a redshift in the dielectric function, loss spectrum, and absorption peaks. Due to their excellent optical and electronic properties, FASnBr3 perovskites are considered highly promising for lead-free optoelectronic applications like LEDs, solar panels, lasers, and optical detectors.http://www.sciencedirect.com/science/article/pii/S240584402500266XPerovskiteCubic material3D materialsDensity functional theory (DFT)Band orientationStrain influence |
| spellingShingle | Nusrat Jahan Farah B.H. Pritu Md Rasidul Islam Budrun Neher M Mahbubur Rahman Farid Ahmed Customizing the optical, electronic and transport attributes of lead-free hybrid FASnBr3 perovskites triggered by spin-orbit coupling and strains Heliyon Perovskite Cubic material 3D materials Density functional theory (DFT) Band orientation Strain influence |
| title | Customizing the optical, electronic and transport attributes of lead-free hybrid FASnBr3 perovskites triggered by spin-orbit coupling and strains |
| title_full | Customizing the optical, electronic and transport attributes of lead-free hybrid FASnBr3 perovskites triggered by spin-orbit coupling and strains |
| title_fullStr | Customizing the optical, electronic and transport attributes of lead-free hybrid FASnBr3 perovskites triggered by spin-orbit coupling and strains |
| title_full_unstemmed | Customizing the optical, electronic and transport attributes of lead-free hybrid FASnBr3 perovskites triggered by spin-orbit coupling and strains |
| title_short | Customizing the optical, electronic and transport attributes of lead-free hybrid FASnBr3 perovskites triggered by spin-orbit coupling and strains |
| title_sort | customizing the optical electronic and transport attributes of lead free hybrid fasnbr3 perovskites triggered by spin orbit coupling and strains |
| topic | Perovskite Cubic material 3D materials Density functional theory (DFT) Band orientation Strain influence |
| url | http://www.sciencedirect.com/science/article/pii/S240584402500266X |
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