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Electronic and Optical Properties of CsGeX₃ (X= Cl, Br, and I) Compounds.

ABSTRACT: We used first-principles calculations to investigate the electrical and optical properties of CsGeX₃ (X = Cl, Br, and I) compounds. These materials present rich and unique physical and chemical phenomena, such as the optimal geometric structure, the electronic band structure, the charge density distribution, and the special van Hove singularities in the electronic density of states. The optical properties cover a slight red shift of the optical gap, corresponding to weak electron-hole interactions, strong absorption coefficients, and weak reflectance spectra. The presented theoretical framework will provide a full understanding of the various phenomena and promising applications for solar cells and other electro-optic materials.

SUBMITTER: Thi Han N

PROVIDER: S-EPMC9330207 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature

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Electronic and Optical Properties of CsGeX<sub>3</sub> (X= Cl, Br, and I) Compounds.

Thi Han Nguyen N Khuong Dien Vo V Lin Ming-Fa MF

ACS omega 20220713 29

We used first-principles calculations to investigate the electrical and optical properties of CsGeX<sub>3</sub> (X = Cl, Br, and I) compounds. These materials present rich and unique physical and chemical phenomena, such as the optimal geometric structure, the electronic band structure, the charge density distribution, and the special van Hove singularities in the electronic density of states. The optical properties cover a slight red shift of the optical gap, corresponding to weak electron-hole ...[more]

PMID: 35910128

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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 and Optical Properties of CsGeX₃ (X= Cl, Br, and I) Compounds.

Publications

Electronic and Optical Properties of CsGeX<sub>3</sub> (X= Cl, Br, and I) Compounds.

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Dataset Information

Electronic and Optical Properties of CsGeX3 (X= Cl, Br, and I) Compounds.

Publications

Electronic and Optical Properties of CsGeX<sub>3</sub> (X= Cl, Br, and I) Compounds.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

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Electronic and Optical Properties of CsGeX₃ (X= Cl, Br, and I) Compounds.