Published January 7, 2020 | Version v1
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Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

  • 1. Chaire de Simulation à l'Echelle Atomique (CSEA), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
  • 2. Department of Physics, Chalmers University of Technology, SE-412 96 Gothenberg, Sweden
  • 3. Institute of Condensed Matter and Nanoscience (IMCN), Université catholique de Louvain, B-1348 Louvain-la-Neuve, Belgium

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Description

Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3 , with B = Ge, Sn, Pb and X = Cl, Br, I. We consider both global and range-separated hybrid functionals and determine the parameters through two different schemes. The first scheme is based on the static screening response of the material and thus yields dielectric-dependent hybrid functionals. The second scheme defines the hybrid functionals through the enforcement of Koopmans' condition for localized defect states. We also carry out quasiparticle self-consistent GW calculations with vertex corrections to establish state-of-the-art references. For the investigated class of materials, dielectric-dependent functionals and those fulfilling Koopmans' condition yield band gaps of comparable accuracy (∼0.2 eV), but the former only require calculations for the primitive unit cell and are less subject to the specifics of the material.

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References

Journal reference
T. Bischoff, J. Wiktor, W. Chen, A. Pasquarello, Phys. Rev. Mater. 3, 123802 (2019), doi: 10.1103/PhysRevMaterials.3.123802