Investigation of structural, electronic, optical, and photocatalytic properties of new double perovskites Cs2InSbX6 (X = F, Cl) under strain effects
Inorganic halide perovskites, such as Cs₂InSbX₆ (X = F, Cl), have shown potential for next-generation solar cells and photocatalysis due to their light-capturing properties. However, concerns about stability and toxicity in lead-based perovskites drive the need for eco-friendly alternatives like ant...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-11-01
|
| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844024163463 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1846148846551302144 |
|---|---|
| author | S. Tariq L.H. Omari F. Mezzat E.K. Hlil |
| author_facet | S. Tariq L.H. Omari F. Mezzat E.K. Hlil |
| author_sort | S. Tariq |
| collection | DOAJ |
| description | Inorganic halide perovskites, such as Cs₂InSbX₆ (X = F, Cl), have shown potential for next-generation solar cells and photocatalysis due to their light-capturing properties. However, concerns about stability and toxicity in lead-based perovskites drive the need for eco-friendly alternatives like antimony-based compounds. This study employed Density Functional Theory (DFT) calculations to explore how mechanical strain affects the electronic and optical properties of Cs₂InSbX₆. Without strain, Cs₂InSbF₆ and Cs₂InSbCl₆ exhibit bandgaps of 2.06 eV and 1.20 eV, respectively. We investigated how strain ranging from −5% to +5 % influences these materials' performance in optoelectronic and photocatalytic applications. Notably, negative strain enhances absorption and quantum efficiency for both compounds, particularly Cs₂InSbCl₆, which shows superior absorption in the visible spectrum. Our findings suggest that Cs₂InSbCl₆, with a tunable bandgap and favorable optical characteristics under strain, is a promising candidate for environmentally friendly applications, including solar cells and photocatalysis. |
| format | Article |
| id | doaj-art-d8f0ddc50c414eaebbfb6a1edf11458e |
| institution | Kabale University |
| issn | 2405-8440 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj-art-d8f0ddc50c414eaebbfb6a1edf11458e2024-11-30T07:12:30ZengElsevierHeliyon2405-84402024-11-011022e40315Investigation of structural, electronic, optical, and photocatalytic properties of new double perovskites Cs2InSbX6 (X = F, Cl) under strain effectsS. Tariq0L.H. Omari1F. Mezzat2E.K. Hlil3LPMAT, Faculty of Sciences Ain-Chock, Hassan II University of Casablanca, Morocco; Corresponding author.LPMAT, Faculty of Sciences Ain-Chock, Hassan II University of Casablanca, Morocco; Corresponding author.LPMAT, Faculty of Sciences Ain-Chock, Hassan II University of Casablanca, Morocco; LaMCScI, URL-CNRST, Faculty of Sciences, University Mohammed V of Rabat, MoroccoGrenoble Alpes University, CNRS, Grenoble INP, Néel Institute, 38000, Grenoble, FranceInorganic halide perovskites, such as Cs₂InSbX₆ (X = F, Cl), have shown potential for next-generation solar cells and photocatalysis due to their light-capturing properties. However, concerns about stability and toxicity in lead-based perovskites drive the need for eco-friendly alternatives like antimony-based compounds. This study employed Density Functional Theory (DFT) calculations to explore how mechanical strain affects the electronic and optical properties of Cs₂InSbX₆. Without strain, Cs₂InSbF₆ and Cs₂InSbCl₆ exhibit bandgaps of 2.06 eV and 1.20 eV, respectively. We investigated how strain ranging from −5% to +5 % influences these materials' performance in optoelectronic and photocatalytic applications. Notably, negative strain enhances absorption and quantum efficiency for both compounds, particularly Cs₂InSbCl₆, which shows superior absorption in the visible spectrum. Our findings suggest that Cs₂InSbCl₆, with a tunable bandgap and favorable optical characteristics under strain, is a promising candidate for environmentally friendly applications, including solar cells and photocatalysis.http://www.sciencedirect.com/science/article/pii/S2405844024163463Cs2InSbX6DFT calculationStain engineeringEffective massesOptoelectronic propertiesPhotocatalytic properties |
| spellingShingle | S. Tariq L.H. Omari F. Mezzat E.K. Hlil Investigation of structural, electronic, optical, and photocatalytic properties of new double perovskites Cs2InSbX6 (X = F, Cl) under strain effects Heliyon Cs2InSbX6 DFT calculation Stain engineering Effective masses Optoelectronic properties Photocatalytic properties |
| title | Investigation of structural, electronic, optical, and photocatalytic properties of new double perovskites Cs2InSbX6 (X = F, Cl) under strain effects |
| title_full | Investigation of structural, electronic, optical, and photocatalytic properties of new double perovskites Cs2InSbX6 (X = F, Cl) under strain effects |
| title_fullStr | Investigation of structural, electronic, optical, and photocatalytic properties of new double perovskites Cs2InSbX6 (X = F, Cl) under strain effects |
| title_full_unstemmed | Investigation of structural, electronic, optical, and photocatalytic properties of new double perovskites Cs2InSbX6 (X = F, Cl) under strain effects |
| title_short | Investigation of structural, electronic, optical, and photocatalytic properties of new double perovskites Cs2InSbX6 (X = F, Cl) under strain effects |
| title_sort | investigation of structural electronic optical and photocatalytic properties of new double perovskites cs2insbx6 x f cl under strain effects |
| topic | Cs2InSbX6 DFT calculation Stain engineering Effective masses Optoelectronic properties Photocatalytic properties |
| url | http://www.sciencedirect.com/science/article/pii/S2405844024163463 |
| work_keys_str_mv | AT stariq investigationofstructuralelectronicopticalandphotocatalyticpropertiesofnewdoubleperovskitescs2insbx6xfclunderstraineffects AT lhomari investigationofstructuralelectronicopticalandphotocatalyticpropertiesofnewdoubleperovskitescs2insbx6xfclunderstraineffects AT fmezzat investigationofstructuralelectronicopticalandphotocatalyticpropertiesofnewdoubleperovskitescs2insbx6xfclunderstraineffects AT ekhlil investigationofstructuralelectronicopticalandphotocatalyticpropertiesofnewdoubleperovskitescs2insbx6xfclunderstraineffects |