Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites
Artikel i vetenskaplig tidskrift, 2019

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.

Författare

Thomas Bischoff

Ecole Polytechnique Federale De Lausanne

Julia Wiktor

Chalmers, Fysik, Material- och ytteori

Ecole Polytechnique Federale De Lausanne

Wei Chen

Universite catholique de Louvain

Alfredo Pasquarello

Ecole Polytechnique Federale De Lausanne

Physical Review Materials

2475-9953 (ISSN)

Vol. 3 12 123802

Ämneskategorier

Annan fysik

Teoretisk kemi

Den kondenserade materiens fysik

DOI

10.1103/PhysRevMaterials.3.123802

Mer information

Senast uppdaterat

2020-01-16