Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

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 (similar to 0.2 eV), but the former only require calculations for the primitive unit cell and are less subject to the specifics of the material.


Published in:
Physical Review Materials, 3, 12, 123802
Year:
Dec 16 2019
ISSN:
2475-9953
Keywords:
Laboratories:


Note: The status of this file is: Anyone


 Record created 2019-12-29, last modified 2020-04-20

Fulltext:
Download fulltext
PDF

Rate this document:

Rate this document:
1
2
3
 
(Not yet reviewed)