article · Journal of Taibah University for Science
Density functional theory simulations have been used to evaluate the electronic, mechanical, and optical properties of lead-free double perovskite compounds Cs2SeX6, where X represents chlorine, bromine, or iodine. Structural stability calculations show tolerance factors between 0.97 and 1.0, with mechanical and thermodynamic stabilities confirmed through elastic constants and positive phonon dispersion frequencies. Analysis of Poisson and Pugh ratios establishes the brittle and ductile behaviour of the materials, alongside calculated Debye and melting temperatures. By substituting chlorine with bromine and iodine, the material bandgap tunes downwards from 3.10 eV to 2.64 eV and 1.15 eV, shifting optical absorption from the ultraviolet into the visible spectrum. Together with low light reflection and minimal optical energy loss in the 0.0 to 3.0 eV range, these findings demonstrate that these lead-free perovskites hold potential for solar cells and optoelectronic devices.
Traditional perovskites frequently rely on toxic lead, posing environmental and health concerns for next-generation photovoltaics. By identifying structurally stable, lead-free alternatives that effectively capture visible light, this theoretical research offers valuable data for engineers and researchers seeking safer, tunable materials for clean energy harvesting and optoelectronic devices.
This research is at an early theoretical stage, offering fundamental data for photovoltaic and optoelectronic device developers seeking non-toxic alternatives to lead-based materials. The identified bandgap tunability and visible light absorption could enable safer solar cells and photodetectors. However, physical synthesis, laboratory testing, and device integration are still required before practical commercial development can be pursued.
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The variant double perovskites are considered novel materials for solar cells and optoelectronic applications. Here, we explored electronic, mechanical, and optical characteristics of Cs2SeX6 (X = Cl, Br, I) by density functional theory (DFT) analysis. The tolerance factor between 0.97–1.0 signifies the structural stability of the investigated compounds while thermodynamic and mechanical stabilities were ensured by positive frequencies of phonon dispersion as well as elastic constants. Moreover, the Poisson and Pugh's ratios are explored for brittle and ductile behavior. The Debye and melting temperatures have also been reported through mechanical analysis. The tuning of the bandgap takes place from 3.10 to 2.64 eV and then 1.15 eV by substitution of Cl with Br and I, respectively. The optical spectra show a shift in absorption region from ultraviolet-to-visible. In addition, the low light reflection and optical energy loss range (0.0–3.0 eV) promises potential of the studied potential for solar cells and optoelectronics uses.
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DOI: 10.1080/16583655.2022.2035927
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