Band gaps of halide perovskites from a Wannier-localized optimally tuned screened range-separated hybrid functional

The accurate prediction of the band gaps of halide perovskites within density functional theory is known to be challenging. The recently developed Wannier-localized optimally tuned screened range-separated hybrid functional was shown to be highly accurate for fundamental band gaps of standard semiconductors and insulators. This was achieved by selecting the parameters of the functional to satisfy an ansatz that generalizes the ionization potential theorem to the removal of charge from a state that corresponds to a Wannier function. Here, we present applications of the method to the band gaps of typical halide perovskites. We find a satisfyingly small formal mean absolute error of similar to 0.1 eV with respect to experimental band gaps and very good agreement with previous many-body perturbation theory calculations.

Automated summary

In this study, we applied the Wannier-localized optimally tuned screened range-separated hybrid functional to calculate the band gaps of typical halide perovskites. The results showed that the method performed accurately with satisfyingly small errors compared to experimental data and previous many-body perturbation theory calculations.