Kavli Affiliate: Jeffrey B. Neaton
| First 5 Authors: Francisca Sagredo, Stephen E. Gant, Guy Ohad, Jonah B. Haber, Marina R. Filip
| Summary:
Halide double perovskites are a chemically-diverse and growing class of
compound semiconductors that are promising for optoelectronic applications.
However, the prediction of their fundamental gaps and optical properties with
density functional theory (DFT) and {it ab initio} many-body perturbation
theory has been a significant challenge. Recently, a nonempirical
Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH)
functional has been shown to accurately produce the fundamental band gaps of a
wide set of semiconductors and insulators, including lead halide perovskites.
Here we apply the WOT-SRSH functional to five halide double perovskites, and
compare the results with those obtained from other known functionals and
previous $GW$ calculations. We also use the approach as a starting point for
$GW$ calculations and we compute the band structures and optical absorption
spectrum for Cstextsubscript{2}Ag{Bi}Brtextsubscript{6}, using both
time-dependent DFT and the $GW$-Bethe-Salpeter equation approach. We show that
the WOT-SRSH functional leads to accurate fundamental and optical band gaps, as
well as optical absorption spectra, consistent with spectroscopic measurements,
thereby establishing WOT-SRSH as a viable method for the accurate prediction of
optoelectronic properties of halide double perovskites.
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