Band Gaps of Hybrid Metal Halide Perovskites: Efficient Estimation

The employment of the parameter-free Armiento–Kümmel generalized gradient approximation (AK13-GGA) exchange functional was examined as a means of the band gap prediction for hybrid metal halide perovskites (HaPs) or systems with strong spin–orbit coupling in the full-relativistic density-functional theory (DFT) calculations. A combination of AK13 with the nonseparable gradient approximation Minnesota correlation functional (GAM) was established as an approach allowing for the efficient band gap estimation with accuracy similar to the GW approximation method but at the computational costs of conventional DFT. This was further supported by results of the AK13/GAM calculations performed for various HaPs. The described approach creates an opportunity for the effective assessment of the electronic structure of large, complex, doped, or defective HaPs and modeling of advanced materials.