The band structures computed for In 2PtCl 6, In 2PtBr 6, and In 2PtI 6 indicate their semiconducting nature with band gap values of 2.06, 2.01, and 1.35 eV, respectively. The lattice constants and the optimized volume show an increasing trend with changing halide ions. The stability is predicted using phonon dispersion spectrum and ab initio molecular dynamics simulation and also through the convex hull approach. We examined the dynamical and thermal stability, electronic structure, and optical features of In 2PtX 6 (X = Cl, Br, and I) perovskites, utilizing first-principle calculations.
Perovskite solar cells with a wide band gap can also be used as top absorber layers in multi-junction tandem solar cells. Currently, the single-junction perovskite solar cells reach a conversion efficiency of 25.7%. Over the past few years, metal halide perovskite solar cells have made significant advances.
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