Abstract
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 ∼0.1 eV with respect to experimental band gaps and very good agreement with previous many-body perturbation theory calculations.
| Original language | English |
|---|---|
| Article number | 104606 |
| Number of pages | 7 |
| Journal | Physical Review Materials |
| Volume | 6 |
| Issue number | 10 |
| DOIs | |
| Publication status | Published - 13 Oct 2022 |
Funding
This work was supported via U.S.-Israel NSF–Binational Science Foundation Grant No. DMR-2015991 and by the Israel Science Foundation. Computational resources were provided by the Extreme Science and Engineering Discovery Environment (XSEDE) supercomputer Stampede2 at the Texas Advanced Computing Center (TACC) through the allocation TG-DMR190070. M.R.F. acknowledges support from the UK Engineering and Physical Sciences Research Council (EPSRC), Grant No. EP/V010840/1, Prosperity Partnership (EP/S004947/1). L.K. is thankful for support from the Aryeh and Mintzi Katzman Professorial Chair, the Helen and Martin Kimmel Award for Innovative Investigation, and a research grant from the Perlman-Epstein Family C-AIM Impact Fund for Survivability and Sustainability.