Hai Wang, Jingsheng He, Huimin Xiang, Ran Ran, Wei Zhou, Wei Wang, Zongping Shao.

Our results suggest that In 2PtX 6 (X = Cl, Br, and I) are suitable materials for single-junction and top absorber layers in tandem solar cells. Furthermore, we found that In 2PtI 6 reveals a maximum theoretical efficiency owing to its optimum band gap and high optical absorption and is comparable to MAPbI 3 in the studied range.

The compounds, namely, In 2PtBr 6 and In 2PtI 6, exhibit high dielectric constants and small carrier effective masses. Halogens p and Pt d orbitals, respectively, play a prominent role in the formation of states around valence band maximum and conduction band minimum. 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.

Unstable by Muhhamed Faizon