![]() But has toxicity issues with environmental effects. 46 The 2D lead (Pb) hybrid halide perovskites have been considered good candidates as light-harvesting materials. 45 Under condition Shockley–Queisser limit, PCE of perovskites was achieved 31% with the theoretical study. 42–44 Yang et al.'s group reached 20% PCE by interfacing 2D with 3D perovskites. 12,15,41 2D lead halide CH 3NH 3PbI 3 and Ruddlesden–Popper (CH 3(CH 2) 3NH 3) 2CH 3NH 3Pb 2I 7 have reached 14.9%, 17%, and 19.7% PCE in theoretical experiments, respectively. 2D material interfacing with 2D perovskites has reached PCE 12.6%. Due to the structural flexibility of 2D perovskites, many groups have developed a new technique to find its efficient power conversion efficiency (PCE). These 2D perovskites interact well with inorganic layers, same as Ruddlesden–Popper 2D structures, 35–40 which has structural formula (BA) 2MAZ 2X 7 (BA = CH 3(CH 2) 3NH 3, MA = CH 3NH 3, Z = Pb, Sn, X = Cl, Br, I). ![]() 26–30 2D third-generation hybrid halide perovskites have the structural formula MAZX 3 (ref. Long-term stability characteristics in ambient conditions, more moisture resistance than 3D structure, and tunable photovoltaic properties. ![]() 20–25 Also, these 2D perovskites have flexible structural and compositional properties. Like light-emitting diodes, 17 photocatalysts, field-effect transistors, 17–19 lasers, etc. 16 These 2D hybrid halide perovskites are a stable candidate for optoelectronic devices. 13–15 The transformation of 3D to 2D perovskite opens the potential to more clearly analyze electronic, optical, and transport properties. Many technologies have developed and extracted the two-dimensional 2D slab by slicing from the 3D framework of hybrid halide perovskites. These hybrid halide perovskites being highly reactive with moisture is the main drawback for industrial purposes. 5–8 However, with these advantages, chemical instability is the central issue. 1–4 Their electronic properties include a high extinction coefficient, tunable bandgaps, long carrier mobility, and a long charge transport diffusion path. 1 Compared with traditional silicon cells, these hybrid halide perovskites solar cells reached a power conversion efficiency (PCE) of more than 24% within a few years. The research community has recently become interested in organic–inorganic hybrid halide perovskites because of their rapid advancement in photovoltaics and optoelectronics over the past ten years. Globally, educational and industrial purpose scientific communities are now attracted to renewable energy sources, and have developed new technology to overcome such situations and find low-cost solutions. Many research groups are working on finding alternative solutions for these problems. Introduction Nowadays, energy crises and environmental pollution are the main big problems for humans. The study supports these materials as good candidates for photovoltaic and optoelectronic device applications. This is convenient for experimentalists to improve the performance of the 2D perovskites. Therefore our theoretical results suggest that the systems are under mechanical strain engineering. Also, 2D MASNBr 3 shows a high absorption coefficient of 15.25 × 10 5 cm −1 and 2D BAMASn 2Br 7 shows an absorption coefficient of up to 13.38 × 10 5 cm −1. This is useful to show nanodevice performance. Furthermore, the optical activity of the 2D MASnBr 3 and 2D BAMASn 2Br 7 shows a high static dielectric constant of 2.48 and 2.14, respectively. The calculated solar cell efficiency of 2D MASnBr 3 is 23.46%, which is 18% higher than the reported lead-based perovskites. For BAMASn 2Br 7 the highest carrier mobility is up to 557 cm 2 V −1 s −1 for electrons and up to 779 cm 2 V −1 s −1 for the hole, which is 14% and 24% higher than the reported lead-iodide based perovskites, respectively. The calculated carrier mobility for the electron is 404 cm 2 V −1 s −1 and for the hole is up to 800 cm 2 V −1 s −1 for MASnBr 3. The mechanical strain engineering technique is useful for a tuned bandgap of 2D MASnBr 3 and 2D BAMASn 2Br 7. Under density functional theory (DFT) calculation, we applied mechanical strain, i.e., tensile and compressive strain up to 10% in both cases. ![]() We have explored the structural, electronic, charge transport, and optical properties of lead-free 2D hybrid halide perovskites, MASnBr 3 and Ruddlesden–Popper perovskites, BAMASn 2Br 7 monolayers.
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