Theoretical and computational exploration of electronic structure, optical properties, open circuit voltage, and toxicity of perovskites solar Cell:(Cs2SiX6, X = Cl, Br, and I)
Perovskites are presently being considered as a feasible choice for hole-transport materials in photovoltaic devices. One material that stands out among the options is Cs2SiX6, where X indicates Cl, Br, and I. This material is of special interest due to its potential as a lead-free alternative, offe...
| Main Authors: | , , , , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-12-01
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| Series: | Hybrid Advances |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2773207X23000672 |
| _version_ | 1797398417426612224 |
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| author | Md. Hazrat Ali Halima Khatun M.S.S. Khan Shuva Roy Shubha Roy Ridoy Hossain Md. Robiul Mia Ashiqur Rahman Khan Syed Arfin Hussain Md. Bayejid Hossen Md. Barkat Ullah Khan Abdul Kaiyum Md Tauhidul Karim Unesco Chakma Ajoy Kumer |
| author_facet | Md. Hazrat Ali Halima Khatun M.S.S. Khan Shuva Roy Shubha Roy Ridoy Hossain Md. Robiul Mia Ashiqur Rahman Khan Syed Arfin Hussain Md. Bayejid Hossen Md. Barkat Ullah Khan Abdul Kaiyum Md Tauhidul Karim Unesco Chakma Ajoy Kumer |
| author_sort | Md. Hazrat Ali |
| collection | DOAJ |
| description | Perovskites are presently being considered as a feasible choice for hole-transport materials in photovoltaic devices. One material that stands out among the options is Cs2SiX6, where X indicates Cl, Br, and I. This material is of special interest due to its potential as a lead-free alternative, offering a variety of halide options. Moreover, several experimental inquiries have exhibited favorable outcomes; nevertheless, their theoretical or computational framework is limited and insufficient. As a result, the present investigation has opted for the crystal Cs2SiX6 and synthesized Cs2SiX6, Cs2SiCl6, Cs2SiBr6 and Cs2SiI6 to examine their electronic structures and optical properties using the DFT functional. The electronic structure of Cs2SnBr6, was calculated using GGA with PBE functional, yielding a band gap of 2.434 eV. It should be noted that the experimental value of Cs2SnBr6 was 2.450 eV. Furthermore, the band gaps of Cs2SiCl6, Cs2SiBr6, and Cs2SiI6 were calculated by GGA with PBE to be 1.540 eV, 1.291 eV, and 0.261 eV, respectively. In this study, various pseudopotential techniques are employed to investigate the electrical structures. Five different densities functional theory (DFT) functionals are utilized to determine the most accurate functional. Additionally, the study focuses on the LDA, a unique junction photovoltaic material. In addition, the six optical properties, specifically absorption, reflection, refractive index, conductivity, dielectric function, and loss function, are calculated to provide additional understanding of material qualities in the presence of visual evidence. The utilization of the Density of States (DOS) and the Partial Density of States (PDOS) was employed in order to calculate the electronic structure and bonding properties. For a material to effectively operate as a single-junction photovoltaic, it is imperative that its band gap remains within the specified range of 0.261–1.540 eV. The materials being discussed are conserved within this designated range and employed for their intended purposes. In summary, our research yields strong evidence suggesting that the aforementioned materials lack carcinogenic qualities and demonstrate only moderate degrees of toxicity. In sharp contrast, it has been observed that perovskites containing lead exhibit considerably higher levels of toxicity. |
| first_indexed | 2024-03-09T01:25:22Z |
| format | Article |
| id | doaj.art-66dc97dcf01949489e2c1e7d0ac03f9e |
| institution | Directory Open Access Journal |
| issn | 2773-207X |
| language | English |
| last_indexed | 2024-03-09T01:25:22Z |
| publishDate | 2023-12-01 |
| publisher | Elsevier |
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| series | Hybrid Advances |
| spelling | doaj.art-66dc97dcf01949489e2c1e7d0ac03f9e2023-12-10T06:19:40ZengElsevierHybrid Advances2773-207X2023-12-014100084Theoretical and computational exploration of electronic structure, optical properties, open circuit voltage, and toxicity of perovskites solar Cell:(Cs2SiX6, X = Cl, Br, and I)Md. Hazrat Ali0Halima Khatun1M.S.S. Khan2Shuva Roy3Shubha Roy4Ridoy Hossain5Md. Robiul Mia6Ashiqur Rahman Khan7Syed Arfin Hussain8Md. Bayejid Hossen9Md. Barkat Ullah Khan10Abdul Kaiyum11Md Tauhidul Karim12Unesco Chakma13Ajoy Kumer14Department Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka, 1216, BangladeshDepartment Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka, 1216, BangladeshDepartment Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka, 1216, BangladeshDepartment Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka, 1216, BangladeshDepartment Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka, 1216, BangladeshDepartment Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka, 1216, BangladeshDepartment Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka, 1216, BangladeshDepartment Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka, 1216, BangladeshDepartment Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka, 1216, BangladeshDepartment Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka, 1216, BangladeshDepartment Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka, 1216, BangladeshDepartment of Physics, Jahangirnagar University, Savar, Dhaka, BangladeshDepartment Civil Engineering, European University of Bangladesh, Gabtoli, Dhaka, 1216, BangladeshDepartment Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka, 1216, Bangladesh; School of Electronic Science and Engineering, Southeast University, Nanjing, PR ChinaLaboratory of Computational Research for Drug Design and Material Science, Department of Chemistry, College of Arts and Sciences IUBAT-International University of Business Agriculture and Technology, 4 Embankment Drive Road, Sector 10, Uttara Model Town, Dhaka, 1230, Bangladesh; Corresponding author.Perovskites are presently being considered as a feasible choice for hole-transport materials in photovoltaic devices. One material that stands out among the options is Cs2SiX6, where X indicates Cl, Br, and I. This material is of special interest due to its potential as a lead-free alternative, offering a variety of halide options. Moreover, several experimental inquiries have exhibited favorable outcomes; nevertheless, their theoretical or computational framework is limited and insufficient. As a result, the present investigation has opted for the crystal Cs2SiX6 and synthesized Cs2SiX6, Cs2SiCl6, Cs2SiBr6 and Cs2SiI6 to examine their electronic structures and optical properties using the DFT functional. The electronic structure of Cs2SnBr6, was calculated using GGA with PBE functional, yielding a band gap of 2.434 eV. It should be noted that the experimental value of Cs2SnBr6 was 2.450 eV. Furthermore, the band gaps of Cs2SiCl6, Cs2SiBr6, and Cs2SiI6 were calculated by GGA with PBE to be 1.540 eV, 1.291 eV, and 0.261 eV, respectively. In this study, various pseudopotential techniques are employed to investigate the electrical structures. Five different densities functional theory (DFT) functionals are utilized to determine the most accurate functional. Additionally, the study focuses on the LDA, a unique junction photovoltaic material. In addition, the six optical properties, specifically absorption, reflection, refractive index, conductivity, dielectric function, and loss function, are calculated to provide additional understanding of material qualities in the presence of visual evidence. The utilization of the Density of States (DOS) and the Partial Density of States (PDOS) was employed in order to calculate the electronic structure and bonding properties. For a material to effectively operate as a single-junction photovoltaic, it is imperative that its band gap remains within the specified range of 0.261–1.540 eV. The materials being discussed are conserved within this designated range and employed for their intended purposes. In summary, our research yields strong evidence suggesting that the aforementioned materials lack carcinogenic qualities and demonstrate only moderate degrees of toxicity. In sharp contrast, it has been observed that perovskites containing lead exhibit considerably higher levels of toxicity.http://www.sciencedirect.com/science/article/pii/S2773207X23000672Band gapDensity of statesPerovskitePhotovoltaic devicesDielectric function |
| spellingShingle | Md. Hazrat Ali Halima Khatun M.S.S. Khan Shuva Roy Shubha Roy Ridoy Hossain Md. Robiul Mia Ashiqur Rahman Khan Syed Arfin Hussain Md. Bayejid Hossen Md. Barkat Ullah Khan Abdul Kaiyum Md Tauhidul Karim Unesco Chakma Ajoy Kumer Theoretical and computational exploration of electronic structure, optical properties, open circuit voltage, and toxicity of perovskites solar Cell:(Cs2SiX6, X = Cl, Br, and I) Hybrid Advances Band gap Density of states Perovskite Photovoltaic devices Dielectric function |
| title | Theoretical and computational exploration of electronic structure, optical properties, open circuit voltage, and toxicity of perovskites solar Cell:(Cs2SiX6, X = Cl, Br, and I) |
| title_full | Theoretical and computational exploration of electronic structure, optical properties, open circuit voltage, and toxicity of perovskites solar Cell:(Cs2SiX6, X = Cl, Br, and I) |
| title_fullStr | Theoretical and computational exploration of electronic structure, optical properties, open circuit voltage, and toxicity of perovskites solar Cell:(Cs2SiX6, X = Cl, Br, and I) |
| title_full_unstemmed | Theoretical and computational exploration of electronic structure, optical properties, open circuit voltage, and toxicity of perovskites solar Cell:(Cs2SiX6, X = Cl, Br, and I) |
| title_short | Theoretical and computational exploration of electronic structure, optical properties, open circuit voltage, and toxicity of perovskites solar Cell:(Cs2SiX6, X = Cl, Br, and I) |
| title_sort | theoretical and computational exploration of electronic structure optical properties open circuit voltage and toxicity of perovskites solar cell cs2six6 x cl br and i |
| topic | Band gap Density of states Perovskite Photovoltaic devices Dielectric function |
| url | http://www.sciencedirect.com/science/article/pii/S2773207X23000672 |
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