Electronic and optical properties of Sb2Se3 and Sb2S3: theoretical investigations
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Vinoth Kumar Kasi
,
Jeyanthinath Mayandi
,
Sujin P. Jose
Abstract
In recent developments in solar energy research, Sb2Se3 and Sb2S3 emerge as environment friendly photovoltaic absorber materials, distinguished by their narrow bandgap and high absorption coefficient. Theoretical investigations to determine the electronic structure, effective density of states, dielectric function, and absorption coefficient of Sb2Se3 and Sb2S3 crystals have been performed using first-principle methods. The results reveal band gap values of about 0.822 and 1.757 eV (PBE method), 1.114 and 1.778 eV (HSE06 method) for Sb2Se3 and Sb2S3, respectively. The valence band and conduction band edges are primarily formed by Se 4p, S 3p, and Sb 5p hybridized orbitals. The effective density of states (DOS) exhibit magnitudes on the order of 1019 cm−3. Notably, anisotropic characteristics are observed in the real and imaginary parts of the dielectric function. Furthermore, the absorption coefficient surpasses 105 cm−1 at 1 and 1.2 eV for both Sb2Se3 and Sb2S3. The result indicates that these highly efficient absorber materials are suitable in collecting solar energy.
Acknowledgments:
VKK has received support from INTPART project 309827 funded by the Research Council of Norway. The computations have been performed by using the Norwegian Notur supercomputing facilities through the project nn4608k. All the authors thank Grace Roselin A for her contribution towards modelling. JM thank FIST, MKU RUSA for providing necessary support through project no:002/RUSA/MKU/2020-2021.
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Research ethics: Not applicable.
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Author contributions: Conceptualization, methodology, validation, formal analysis, investigation, resources, data curation, writing – original draft preparation – VKK. Visualization, writing – review and editing, supervision – JM, SPJ,VV, KB, and SZK.
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Competing interests: The authors state no conflict of interest.
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Research funding: VKK has received support from INTPART project 309827 funded by the Research Council of Norway. The computations have been performed by using the Norwegian Notur supercomputing facilities through the project nn4608k.
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Data availability: The raw data can be obtained on request from the corresponding author.
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Articles in the same Issue
- Frontmatter
- Contributions to “Materials for solar water splitting”
- Evaluation of water quality and heavy metal contamination in Cauvery River: Tamil Nadu region India
- Investigating the multifunctionality of Cu2+ doped LaSrMnO3: understanding structural, optical, and magnetic responses
- Facile hydrothermal synthesis of 2D tin sulphide (SnS2) nanoflakes for supercapacitor applications
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- Visible light sensitive BiVO4–TiO2 nanocomposites for photocatalytic dye degradation
- Facile synthesis and characterization of zinc molybdate (ZnMoO4) nanosheets for electrochemical supercapacitor application
- Electronic and optical properties of Sb2Se3 and Sb2S3: theoretical investigations
- Reaction duration impact on morphological, optical, structural and photoelectrochemical properties of hydrothermally synthesized TiO2 nanorods
Articles in the same Issue
- Frontmatter
- Contributions to “Materials for solar water splitting”
- Evaluation of water quality and heavy metal contamination in Cauvery River: Tamil Nadu region India
- Investigating the multifunctionality of Cu2+ doped LaSrMnO3: understanding structural, optical, and magnetic responses
- Facile hydrothermal synthesis of 2D tin sulphide (SnS2) nanoflakes for supercapacitor applications
- Investigation of structural, magnetic and morphological properties of Zinc and Cobalt-doped Nickel Ferrites
- Visible light sensitive BiVO4–TiO2 nanocomposites for photocatalytic dye degradation
- Facile synthesis and characterization of zinc molybdate (ZnMoO4) nanosheets for electrochemical supercapacitor application
- Electronic and optical properties of Sb2Se3 and Sb2S3: theoretical investigations
- Reaction duration impact on morphological, optical, structural and photoelectrochemical properties of hydrothermally synthesized TiO2 nanorods
