Ibrahim Buba Garba^1*, Lorenzo Trombini¹, Claudine Katan¹, Jacky Even², Marios Zacharias², Mikael Kepenekian¹, George Volonakis^1*

1 Univ Rennes, ENSCR, CNRS, ISCR (Institut des Sciences Chimiques de Rennes), UMR 6226, France

2 Univ Rennes, INSA Rennes, CNRS, Institut FOTON - UMR 6082, Rennes, France

* Corresponding authors emails: ibrahim-buba.garba@univ-rennes.fr, yorgos.volonakis@univ-rennes.fr

DOI10.24435/materialscloud:33-7s [version v1]

Publication date: Apr 02, 2025

How to cite this record

Ibrahim Buba Garba, Lorenzo Trombini, Claudine Katan, Jacky Even, Marios Zacharias, Mikael Kepenekian, George Volonakis, Three-dimensional to layered halide perovskites: a parameter-free hybrid functional method for predicting electronic band gaps, Materials Cloud Archive 2025.52 (2025), https://doi.org/10.24435/materialscloud:33-7s

Description

This study employed density functional theory with doubly screened dielectric-dependent hybrid (DSH) functional to predict the band gaps of Pb- and Sn-based inorganic and hybrid 3D halide perovskites, as well as layered hybrid perovskites. The DSH functional employs material-dependent mixing parameters derived from macroscopic electronic dielectric constant, and accurately predicts band gaps for 3D perovskites only if structural local disorder is taken into account. For layered hybrid perovskites, we propose using the calculated dielectric constant of the respective 3D perovskites to define the DSH screening. This dataset contains input and output files of all DFT and DSH calculations applied to Pb- and Sn-based layered halide perovskites with various organic spacers and multilayered structures, such as BA series with n =1, 2, 3. The computational framework introduced here provides an efficient parameter-free ab initio methodology suitable for predicting the electronic properties of 3D, layered halide perovskites and their heterostructures, towards modelling materials for advanced optoelectronic devices.

Materials Cloud sections using this data

Files

File name	Size	Description
results_DSH_2D_3D.zip MD5md5:270a804e2107465ba72b1145ea101a97	43.1 MiB	The data contains VASP input and output files for all the figures in the manuscript.

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External references

Keywords

Hybrid perovskites layered halide perovskite dielectric-dependent hybrid functional density functional theory