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Electronic Structures and Photoelectric Properties in Cs₃Sb₂X₉ (X = Cl, Br, or I) under High Pressure: A First Principles Study.

ABSTRACT: Lead-free perovskites of Cs₃Sb₂X₉ (X = Cl, Br, or I) have attracted wide attention owing to their low toxicity. High pressure is an effective and reversible method to tune bandgap without changing the chemical composition. Here, the structural and photoelectric properties of Cs₃Sb₂X₉ under high pressure were theoretically studied by using the density functional theory. The results showed that the ideal bandgap for Cs₃Sb₂X₉ can be achieved by applying high pressure. Moreover, it was found that the change of the bandgap is caused by the shrinkage of the Sb-X long bond in the [Sb₂X₉]^3- polyhedra. Partial density of states indicated that Sb-5s and X-p orbitals contribute to the top of the valence band, while Sb-5p and X-p orbitals dominate the bottom of the conduction band. Moreover, the band structure and density of states showed significant metallicity at 38.75, 24.05 GPa for Cs₃Sb₂Br₉ and Cs₃Sb₂I₉, respectively. Moreover, the absorption spectra showed the absorption edge redshifted, and the absorption coefficient of the Cs₃Sb₂X₉ increased under high pressure. According to our calculated results, the narrow bandgap and enhanced absorption ability under high pressure provide a new idea for the design of the photovoltaic and photoelectric devices.

SUBMITTER: Wu Y

PROVIDER: S-EPMC9457912 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature

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Publications

Electronic Structures and Photoelectric Properties in Cs3Sb2X9 (X = Cl, Br, or I) under High Pressure: A First Principles Study.

Wu Yanwen Y Xiang Guangbiao G Zhang Man M Wei Dongmei D Cheng Chen C Leng Jiancai J Ma Hong H

Nanomaterials (Basel, Switzerland) 20220829 17

Lead-free perovskites of Cs3Sb2X9 (X = Cl, Br, or I) have attracted wide attention owing to their low toxicity. High pressure is an effective and reversible method to tune bandgap without changing the chemical composition. Here, the structural and photoelectric properties of Cs3Sb2X9 under high pressure were theoretically studied by using the density functional theory. The results showed that the ideal bandgap for Cs3Sb ...[more]

PMID: 36080019

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Project description:Researchers are now focusing on inorganic halide-based cubic metal perovskites that are not toxic as they strive to commercialize optoelectronic products and solar cells derived from perovskites. This study explores the properties of new lead-free compounds, specifically GaGeX3 (where X = Cl, Br, and I), by executing first-principles Density Functional Theory (DFT) to analyze their optical, electronic, mechanical, and structural characteristics under pressure. Assessing the reliability of all compounds is done meticulously by applying the criteria of Born stability and calculating the formation energy. As discovered through elastic investigations, these materials showed anisotropic behavior, flexibility, and excellent elastic stability. The electronic band structures, calculated using both HSE06 and GGA-PBE functionals at 0 GPa, reveal fascinating behavior. However, computed band structures with non-zero pressures using GGA-PBE. Here, the conduction band moved to the lower energy when the halide Cl was changed with Br or I. In addition, the application of hydrostatic pressure can lead to tunable band gap properties in all compounds such as from 0.779 eV to 0 eV for GaGeCl3, from 0.462 eV to 0 eV for GaGeBr3 and from 0.330 eV to 0 eV for GaGeI3, resulting transformation from semiconductor to metallic. Understanding the origins of bandgap changes can be illuminated by examining the partial and total density of states (PDOS & TDOS). When subjected to pressure, all the studied compounds showed an impactful increase in absorption coefficients and displayed exceptional optical conductivity in both the visible and UV zones. Yet, GaGeCl3 is a more effective UV absorber because it absorbs light more strongly in the UV area. Moreover, GaGeI3 stands out among the compounds examined due to its impressive visible absorption and optical conductivity, which remain consistent under varying pressure conditions. Besides, GaGeI3 exhibits higher reflectivity when subjected to pressure making them suitable for UV shielding applications. At last, these metal cubic halide perovskites without lead present promising opportunities for advancing optoelectronic technologies. With their tunable properties and favorable optical characteristics, these materials are highly sought after for their potential in solar cells, multi-junctional solar cells, and different optoelectronic functions.

Dataset Information

Electronic Structures and Photoelectric Properties in Cs₃Sb₂X₉ (X = Cl, Br, or I) under High Pressure: A First Principles Study.

Publications

Electronic Structures and Photoelectric Properties in Cs<sub>3</sub>Sb<sub>2</sub>X<sub>9</sub> (X = Cl, Br, or I) under High Pressure: A First Principles Study.

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