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

Thomas Bischoff1*, Julia Wiktor2*, Wei Chen3*, Alfredo Pasquarello1*

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.

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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.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

Keywords

EPFL SNSF band gaps nonempirical hybrid functionals perovskites

Version history:

2020.0003/v1 (version v1) [This version] Jan 07, 2020 DOI10.24435/materialscloud:2020.0003/v1