Enhancing the performance of lead-free CsInCl3 perovskite solar cells with Ag and Au plasmonic nanoparticles: A DFT and SCAPS-1D analysis
The search for non-toxic, high-efficiency perovskites has driven the development of innovative material engineering strategies. Due to the toxic nature of lead (Pb), extensive research has been conducted to identify alternative solutions. While these alternatives show outstanding potential, they hav...
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Elsevier
2025-06-01
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| Series: | Results in Engineering |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2590123025011181 |
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| author | Muhammad Zulqarnain Abbasi Anees Ur Rehman Muhammad Sheraz Wajahat Ullah Khan Tareen Muhammad Kaleem Shayan Tariq Jan Haider Ali Teong Chee Chuah |
| author_facet | Muhammad Zulqarnain Abbasi Anees Ur Rehman Muhammad Sheraz Wajahat Ullah Khan Tareen Muhammad Kaleem Shayan Tariq Jan Haider Ali Teong Chee Chuah |
| author_sort | Muhammad Zulqarnain Abbasi |
| collection | DOAJ |
| description | The search for non-toxic, high-efficiency perovskites has driven the development of innovative material engineering strategies. Due to the toxic nature of lead (Pb), extensive research has been conducted to identify alternative solutions. While these alternatives show outstanding potential, they have yet to match the performance levels of MAPbI3. This study presents a novel method to improve both the electrical and optical properties of CsInCl3 perovskite by adding Ag and Au plasmonic nanoparticles for the first time. We carefully examined the electronic, optoelectronic, and structural properties of doped CsInCl3 using first-principles Density Functional Theory (DFT) calculations and SCAPS-1D simulations. We computed all properties using the GGA-PBE exchange-correlation functional and USP (ultrasoft pseudo-potential). When Ag and Au were added to the indium site, the band gap decreased from 1.632 eV (pure) to 1.404 eV Ag-doped and 1.10 eV Au-doped. Optical properties, calculated across the photon energy range of 0–20 eV, revealed a redshift in the absorption edge for Ag-doped CsInCl3, while Au-doped CsInCl3 retained a similar absorption profile to the pure compound. The static refractive index increased from 1.96 for pure CsInCl3 to 2.04 and 2.17 for Ag and Au-doped compounds, respectively, indicating improved optical response. The combined effects of engineered absorption and doping on electrical solar cell parameters were investigated using SCAPS-1D simulations, achieving a power conversion efficiency (PCE) of ∼25.5 %, significantly higher than the ∼17.1 % observed for pure CsInCl3 perovskite material. These findings underscore the transformative potential of Ag and Au doping in tailoring CsInCl3 for high-performance optoelectronic and photovoltaic applications, marking a significant step toward the development of next-generation, non-toxic perovskite solar cells. |
| format | Article |
| id | doaj-art-426e8c04d88d48a9bf3e7a75bb91414c |
| institution | DOAJ |
| issn | 2590-1230 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Engineering |
| spelling | doaj-art-426e8c04d88d48a9bf3e7a75bb91414c2025-08-20T03:13:54ZengElsevierResults in Engineering2590-12302025-06-012610504310.1016/j.rineng.2025.105043Enhancing the performance of lead-free CsInCl3 perovskite solar cells with Ag and Au plasmonic nanoparticles: A DFT and SCAPS-1D analysisMuhammad Zulqarnain Abbasi0Anees Ur Rehman1Muhammad Sheraz2Wajahat Ullah Khan Tareen3Muhammad Kaleem4Shayan Tariq Jan5Haider Ali6Teong Chee Chuah7Department of Electrical Engineering, Sarhad University of Science and IT, Peshawar, Khyber Pakhtunkhwa 25220, PakistanDepartment of Electrical Engineering, Sarhad University of Science and IT, Peshawar, Khyber Pakhtunkhwa 25220, Pakistan; College of Mechanical and Electrical Engineering, Hohai University, Changzhou, Jiangsu 213000, , PR China; Corresponding authors.Faculty of Artificial Intelligence and Engineering, Multimedia University, Cyberjaya, Selangor 63100, MalaysiaDepartment of Electrical and Electronic Engineering, University of Jeddah, Jeddah 21589, Saudi ArabiaDepartment of Physics, International Islamic University, Islamabad 44000, PakistanUniversity of Engineering and Technology, Mardan, Khyber Pakhtunkhwa, PakistanDepartment of Electrical and Electronics Engineering Technology, University of Technology, Nowshera 24100, PakistanFaculty of Artificial Intelligence and Engineering, Multimedia University, Cyberjaya, Selangor 63100, Malaysia; Corresponding authors.The search for non-toxic, high-efficiency perovskites has driven the development of innovative material engineering strategies. Due to the toxic nature of lead (Pb), extensive research has been conducted to identify alternative solutions. While these alternatives show outstanding potential, they have yet to match the performance levels of MAPbI3. This study presents a novel method to improve both the electrical and optical properties of CsInCl3 perovskite by adding Ag and Au plasmonic nanoparticles for the first time. We carefully examined the electronic, optoelectronic, and structural properties of doped CsInCl3 using first-principles Density Functional Theory (DFT) calculations and SCAPS-1D simulations. We computed all properties using the GGA-PBE exchange-correlation functional and USP (ultrasoft pseudo-potential). When Ag and Au were added to the indium site, the band gap decreased from 1.632 eV (pure) to 1.404 eV Ag-doped and 1.10 eV Au-doped. Optical properties, calculated across the photon energy range of 0–20 eV, revealed a redshift in the absorption edge for Ag-doped CsInCl3, while Au-doped CsInCl3 retained a similar absorption profile to the pure compound. The static refractive index increased from 1.96 for pure CsInCl3 to 2.04 and 2.17 for Ag and Au-doped compounds, respectively, indicating improved optical response. The combined effects of engineered absorption and doping on electrical solar cell parameters were investigated using SCAPS-1D simulations, achieving a power conversion efficiency (PCE) of ∼25.5 %, significantly higher than the ∼17.1 % observed for pure CsInCl3 perovskite material. These findings underscore the transformative potential of Ag and Au doping in tailoring CsInCl3 for high-performance optoelectronic and photovoltaic applications, marking a significant step toward the development of next-generation, non-toxic perovskite solar cells.http://www.sciencedirect.com/science/article/pii/S2590123025011181DFTBand gapPlasmonic nanoparticlesPCESolar cell |
| spellingShingle | Muhammad Zulqarnain Abbasi Anees Ur Rehman Muhammad Sheraz Wajahat Ullah Khan Tareen Muhammad Kaleem Shayan Tariq Jan Haider Ali Teong Chee Chuah Enhancing the performance of lead-free CsInCl3 perovskite solar cells with Ag and Au plasmonic nanoparticles: A DFT and SCAPS-1D analysis Results in Engineering DFT Band gap Plasmonic nanoparticles PCE Solar cell |
| title | Enhancing the performance of lead-free CsInCl3 perovskite solar cells with Ag and Au plasmonic nanoparticles: A DFT and SCAPS-1D analysis |
| title_full | Enhancing the performance of lead-free CsInCl3 perovskite solar cells with Ag and Au plasmonic nanoparticles: A DFT and SCAPS-1D analysis |
| title_fullStr | Enhancing the performance of lead-free CsInCl3 perovskite solar cells with Ag and Au plasmonic nanoparticles: A DFT and SCAPS-1D analysis |
| title_full_unstemmed | Enhancing the performance of lead-free CsInCl3 perovskite solar cells with Ag and Au plasmonic nanoparticles: A DFT and SCAPS-1D analysis |
| title_short | Enhancing the performance of lead-free CsInCl3 perovskite solar cells with Ag and Au plasmonic nanoparticles: A DFT and SCAPS-1D analysis |
| title_sort | enhancing the performance of lead free csincl3 perovskite solar cells with ag and au plasmonic nanoparticles a dft and scaps 1d analysis |
| topic | DFT Band gap Plasmonic nanoparticles PCE Solar cell |
| url | http://www.sciencedirect.com/science/article/pii/S2590123025011181 |
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