Thomas Bischoff^1*, Julia Wiktor^2*, Wei Chen^3*, Alfredo Pasquarello^1*

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

* Corresponding authors emails: thomas.bischoff@epfl.ch, julia.wiktor@chalmers.se, wei.chen@uclouvain.be, alfredo.pasquarello@epfl.ch

DOI10.24435/materialscloud:2020.0003/v1 [version v1]

Publication date: Jan 07, 2020

How to cite this record

Thomas Bischoff, Julia Wiktor, Wei Chen, Alfredo Pasquarello, Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites, Materials Cloud Archive 2020.0003/v1 (2020), doi: 10.24435/materialscloud:2020.0003/v1.

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.

Materials Cloud sections using this data

Files

File name	Size	Description
Readme_DDCAM_input.txt MD5md5:8523861f4671c9cffbe0569452501037	762 Bytes	Comment concerning DD-CAM calculation
CsPbI3_DDPBE0_hybrid_calculation.in MD5md5:c1670e5897b8126df5a498d06a83bce8	1.1 KiB	ABINIT input file for DD-PBE0 calculation (hybrid calculation) on CsPbI3
CsPbI3_QSGW.in MD5md5:f78111d2e288402238788ddecf3d1856	2.2 KiB	ABINIT input file for QSGW calculation on CsPbI3
Readme_scripts_finitesize_corrections.txt MD5md5:509eb98a71c92ab9f965e4fd4b9d391d	181 Bytes	Comment concerning scripts for finite-size correction scheme
CsPbI3_DDPBE0_eps_calculation.in MD5md5:469b25c913451db1ef25a8c7423774d9	1.2 KiB	ABINIT input file for DD-PBE0 calculation (epsilon calculation) on CsPbI3
Pseudopotentials.zip MD5md5:036df92555f27b5b027f3c9b4df34449	1.8 MiB	Pseudopotentials (in upf and psp8 format)
lattice_constants.txt MD5md5:f85f1459702591f95586248a7d3e37bd	185 Bytes	List of lattice constants for the cubic phase
CsPbI3_VI_neutral_alpha02.in MD5md5:f2c217f3aa2b19937d58a42a086d338b	2.4 KiB	QE input file (and coordinates) for an iodine vacancy in CsPbI3

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

Keywords

EPFL SNSF band gaps nonempirical hybrid functionals perovskites