Structural, Vibrational, Optical and Electronic Properties of the Layered Hybrid Perovskite (CH₃NH₃)
$ 45.5
Description
The hybrid organic–inorganic perovskite (CH₃NH₃)₂Sn(SCN)₂Cl₂ is considered a promising candidate for future solid-state sensitised solar cells. Although this compound and related perovskite have been known for many years, their complex structural behavior and unusual properties are still not fully understood. Hybrid Halide Photovoltaics (CH₃NH₃)₂Sn(SCN)₂Cl₂, has been synthesized and extensively characterized using various techniques including X-ray diffraction(XRD), thermal gravimetric analysis (TGA), spectroscopy methods (Infrared, Raman, Ultraviolet), and density functional theory (DFT). The layered perovskite (CH₃NH₃)₂Sn(SCN)₂Cl₂ (MASnSCl) has recently been identified as a promising PV candidate material due to its enhanced stability and favourable electronic properties. Here, we demonstrate, using relativistic hybrid density functional theory, that the MASnSCl structural motif can be extended to include a range of other metals, halides and even pseudohalides. In this way, the electronic structure of MASnSCl can be tuned without affecting its stability with respect towards decomposition. These results indicate the possibility of lead-free MASnSCl analogues, with suitable properties for photovoltaic top cells in tandem devices.