article · ECS Journal of Solid State Science and Technology
Computational modelling reveals the potential of CsSnCl3, a lead-free inorganic perovskite, as an active absorber material for solar cells. Density functional theory calculations indicate that the material behaves as a semiconductor with a direct band gap of approximately 1.93 eV, enabling strong absorption across visible light wavelengths. The compound also exhibits a high optical absorption coefficient near 100,000 per centimetre, alongside favourable dielectric and refractive properties. When these calculated physical and optical parameters were integrated into a SCAPS-1D device simulation, an optimised solar cell structure featuring an indium tin oxide contact, an IGZO electron transport layer, and a copper oxide hole transport layer achieved a simulated power conversion efficiency of 15.65 per cent, supported by an open-circuit voltage of 1.51 V and a fill factor of 83.60 per cent.
Perovskite solar cells offer high efficiency, but many standard designs rely on toxic lead. Demonstrating that a non-toxic, tin-based alternative can achieve a theoretical efficiency over 15 per cent helps direct the search for environmentally safer solar materials that can generate clean energy without hazardous components.
This research is at an early stage, consisting entirely of computational and numerical device simulations. The findings could inform photovoltaic cell designers, materials developers, and thin-film manufacturers seeking non-toxic, lead-free absorber alternatives. Substantial laboratory synthesis, experimental device fabrication, and operational stability testing will be required before any commercial adoption can take place.
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We investigated the electronic structure behavior and optical response of CsSnCl 3 inorganic perovskite with density functional theory (DFT). The goal was to check if it can work well in solar cells. The results show CsSnCl 3 have a semiconductor behavior with direct band gap of about 1.93 eV. This value means the material absorbs visible light strongly. Optically, the compound has a high absorption coefficient, around 10 5 cm −1 . It also has a decent dielectric constant and refractive index. Because of this, it interacts well with light. From the DFT runs we pulled out the main parameters: The band gap ( E g ), electron affinity ( χ ), dielectric constant ( ϵ r ), effective densities of states in the conduction and valence bands ( N C , N V ), electron and hole mobilities ( μ e , μ h ), and absorption coefficient α ( ω ). All of them went into SCAPS-1D as inputs. The resulting model for a cell with CsSnCl 3 as absorber gave good numbers. For an ITO/ETL(IGZO)/Absorber (CsSnCl 3 )/HTL(Cu 2 O)/Au architecture, the simulated cell achieved a Power Conversion Efficiency (PCE) was about 15.65%, With Short-Circuit Current Density, J sc = 12.41 mA cm −2 , Open-Circuit Voltage, V oc = 1.51 V, and fill Factor, FF = 83.60%. In short, CsSnCl 3 looks non-toxic and it could be a solid option for perovskite PV devices.
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DOI: 10.1149/2162-8777/ae9f92
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