Flexible and efficient semiempirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures

Density Functional Tight Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or nonperiodic systems. We have specifically tailored DFTB parameters to enhance the accuracy of electronic band gap calculations in both three-dimensional and two-dimensional lead-iodide perovskites, at a significantly reduced computational cost relative to state-of-the-art ab initio calculations. Our electronic DFTB parameters allow computing not only the band gap but also effective masses of perovskite materials with reasonable accuracy compared to existing experimental data and state-of-the-art DFT calculations. The electronic band structures of vacancy-ordered and lead- and iodide-deficient perovskites are also explored. Additionally, we demonstrate the efficiency of DFTB in computing electronic band alignments in perovskite heterostructures. The DFTB-based approach is anticipated to be beneficial for studying large-scale systems such as heterostructures and nanocrystals.

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Publication Details

Journal
Physical Review Materials
Published
2025-02-21
DOI
https://doi.org/10.1103/physrevmaterials.9.023803
Citations
1
Primary Topic
Perovskite Materials and Applications
Type
article
Field-Weighted Citation Impact
0.73

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article

Flexible and efficient semiempirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures

Claudine Katan, Mikaël Képénékian, Laurent Pédesseau, Carlos R. Lien-Medrano et al.
1 citations
Physical Review Materials
Perovskite Materials and Applications
0.73
article

Flexible and efficient semiempirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures

Claudine Katan, Mikaël Képénékian, Laurent Pédesseau, Carlos R. Lien-Medrano, Simon Thébaud, Tammo van der Heide, George Volonakis, Arnaud Fihey, Marios Zacharias, Jacky Even, Claudio Quarti, Bálint Aradi, Junke Jiang, Michael A. Sentef
article en
1 citations

Abstract

Density Functional Tight Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or nonperiodic systems. We have specifically tailored DFTB parameters to enhance the accuracy of electronic band gap calculations in both three-dimensional and two-dimensional lead-iodide perovskites, at a significantly reduced computational cost relative to state-of-the-art ab initio calculations. Our electronic DFTB parameters allow computing not only the band gap but also effective masses of perovskite materials with reasonable accuracy compared to existing experimental data and state-of-the-art DFT calculations. The electronic band structures of vacancy-ordered and lead- and iodide-deficient perovskites are also explored. Additionally, we demonstrate the efficiency of DFTB in computing electronic band alignments in perovskite heterostructures. The DFTB-based approach is anticipated to be beneficial for studying large-scale systems such as heterostructures and nanocrystals.

Physical Review MaterialsVol. 9(2)
University of Mons (BE), University of Bremen (DE), Université Rennes 2 (FR), Institut des Sciences Chimiques de Rennes (FR), École Nationale Supérieure de Chimie de Rennes (FR), Fonctions Optiques pour les Technologies de l’information (FR), Max Planck Institute for the Structure and Dynamics of Matter (DE), Université de Rennes (FR)
Indian National Science Academy, European Commission, Deutsche Forschungsgemeinschaft, Agence Nationale de la Recherche, Institut Universitaire de France, Grand Équipement National De Calcul Intensif, Horizon 2020, Institute of Circulatory and Respiratory Health
Openalex Percentile: Top 31%
Perovskite Materials and Applications
0.73
DOIOpen Access PDFOpenAlex
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