article · Modern Physics Letters B
A first-principles study used density functional theory to investigate the properties of halide double perovskite Cs₂SnX₆ (where X is chlorine, bromine, or iodine). The research found these materials to be mechanically stable, with calculated band gaps ranging from 1.00 eV to 3.62 eV, which align with experimental results. The electronic structure showed that the conduction band arises from the hybridisation of tin and halogen p orbitals, while the valence band is primarily composed of halogen p orbitals. All Cs₂SnX₆ compounds exhibited strong optical absorption in the ultraviolet region, with absorption edges shifting towards the red spectrum from chlorine to iodine. Thermoelectric properties were also extensively characterised. These favourable physical characteristics suggest that Cs₂SnX₆ compounds are attractive candidates for solar cell applications.
This research explores new materials that could offer a more affordable and efficient way to convert sunlight into electricity. By understanding the fundamental properties of these perovskite compounds, scientists can work towards developing advanced solar cells, potentially reducing the cost of renewable energy and expanding its accessibility.
This early-stage research identifies halide double perovskite Cs₂SnX₆ compounds as promising candidates for solar cell applications, offering a potential alternative to expensive silicon cells. The findings could inform the development of new materials for more cost-effective and efficient solar panels. Manufacturers of solar energy technologies and materials scientists could utilise these insights to innovate future energy solutions.
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In this work, we used different approximations, namely the GGA and LDA of the density functional theory framework, to investigate the properties of the double perovskite Cs 2 SnX 6 ([Formula: see text], Br, I). We found that these materials are mechanically stable, and the calculated band gaps are 3.62[Formula: see text]eV for Cs 2 SnCl 6 , 2.33[Formula: see text]eV for Cs 2 SnBr 6 , and 1.00[Formula: see text]eV for Cs 2 SnI 6 , which agree well with the experimental results. The band structure reveals that the conduction band primarily arises from hybridization between the Sn-5s orbitals and the halogen p orbitals, while the valence band is predominantly composed of the halogen p orbitals. Additionally, we observed that all Cs 2 SnX 6 compounds exhibit strong optical absorption in the ultraviolet region. Moreover, the absorption spectra edges shift toward the red from Cs 2 SnCl 6 to Cs 2 SnI 6 . The thermoelectric properties have also been extensively characterized in this study. These favorable physical characteristics make Cs 2 SnX 6 compounds attractive candidates for replacing expensive silicon cells in solar panels.
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DOI: 10.1142/s0217984923502238
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