Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites
 
research article

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

Bischoff, Thomas  
•
Wiktor, Julia  
•
Chen, Wei
Show more
December 16, 2019
Physical Review Materials

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.

  • Files
  • Details
  • Metrics
Loading...
Thumbnail Image
Name

PhysRevMaterials.3.123802.pdf

Access type

openaccess

Size

1.04 MB

Format

Adobe PDF

Checksum (MD5)

776f242d5f83795062900fe9cd765477

Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés