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Published March 4, 2022 | Version v1
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Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature: corresponding atomic structures at the certain temperature

  • 1. Physics Department, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015, Lausanne, Switzerland

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Description

We develop a computationally efficient scheme to accurately determine finite-temperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I), which includes halide perovskites. First, an initial estimate of the band gap is provided for the ideal crystalline structure through the use of a range-separated hybrid functional, in which the parameters are determined nonempirically from the electron density and the high-frequency dielectric constant. Next, we consider two kinds of band-gap corrections to account for spin-orbit coupling and thermal vibrations including zero-point motions. In particular, the latter effect is accounted for through the special displacement method, which consists in using a single distorted configuration obtained from the vibrational frequencies and eigenmodes, thereby avoiding lengthy molecular dynamics. The sequential consideration of both corrections systematically improves the band gaps, reaching a mean absolute error of 0.17 eV with respect to experimental values. The computational efficiency of our scheme stems from the fact that only a single calculation at the hybrid-functional level is required and that it is sufficient to evaluate the corrections at the semilocal level of theory. Our scheme is particularly convenient for large-size systems and for the screening of large databases of materials. This entry provides the ideal atomic structures and the distorted atomic structures at certain temperature including zero-point motions, generated by special displacement method.

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References

Preprint (Preprint where the data is discussed)
H. Wang, A. Tal, T. Bischoff, P. Gono, A. Pasquarello, arXiv preprint (2022), arxiv.org/abs/2203.01002., doi: 10.48550/arXiv.2203.01002