Flexible and Efficient Semi-Empirical DFTB methods for Electronic Structure Prediction of 3D, 2D and 3D/2D Halide Perovskites - Archive ouverte HAL Accéder directement au contenu
Communication Dans Un Congrès Année : 2023

Flexible and Efficient Semi-Empirical DFTB methods for Electronic Structure Prediction of 3D, 2D and 3D/2D Halide Perovskites

Résumé

Halide perovskites have garnered significant attention due to their unique properties and potential applications in optoelectronics and energy-related fields. However, the reduction in crystal dimension of perovskite from 3D to lowdimensional structures introduces challenges, particularly regarding quantum and dielectric confinements, resulting in larger band gaps and exciton-binding energies. The low dimensional structures imply intrinsically bigger unit cells which makes challenging the application of standard density functional theory (DFT) calculation in terms of computational cost. Furthermore, DFT tends to significantlyunderestimate band gaps, which is extremely problematic for optoelectronic materials.Density Functional Tight-Binding (DFTB) is a flexible, semi-empirical method based on DFT which capable of simulating large system sizes and offers the possibility of accurate band gap prediction with low computational cost. In this work, we highlight the application of DFTB methodology for studying the electronicstructure, effective masses, and charge density localization in low-dimensional perovskite materials. By employing empirical fitting and parameterization, the DFTB method captures the electronic band structures of model 2D perovskites (e.g., Cs2PbI4, BA2PbI4, and PEA2PbI4). We show good agreement betweenDFTB results and experimental electronic band gaps, as well as reduced effective masses. This first attempt is promising for further applications to other low-dimensional (1D, 0D, hollow) perovskite nanostructures or 2D/3Dperovskite heterostructures with large sizes and complexity, which demonstrated excellent operational stability in solar cell architectures.
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Dates et versions

hal-04227177 , version 1 (03-10-2023)

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  • HAL Id : hal-04227177 , version 1

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Junke Jiang, Tammo van der Heide, Simon Thébaud, Carlos R Lien-Medrano, Bálint Aradi, et al.. Flexible and Efficient Semi-Empirical DFTB methods for Electronic Structure Prediction of 3D, 2D and 3D/2D Halide Perovskites. EMRS Fall Meeting 2023, Sep 2023, Varsovie, Poland. ⟨hal-04227177⟩
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