Unraveling the effect of sulfur doping into electronic and optical performance of monoclinic hafnium dioxide (m-HfO2: S): an (DFT + U) insights report

The aim of this work was to investigate the electronic and optical attributes of sulfur-doped monoclinic hafnium dioxide ( m -HfO 2 : S) using the generalized gradient approximation (GGA) +  U approach through the framework of the density-functional theory. The on-site Coulomb interaction was applie...

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Bibliographic Details
Published in:Applied physics. A, Materials science & processing Materials science & processing, 2022-06, Vol.128 (6), Article 489
Main Authors: EL-Shazly, Tamer S., Khedr, Ghada E., Abd El Rehim, Sayed S.
Format: Article
Language:English
Subjects:
Absorption spectra
Applied physics
Carrier density
Characterization and Evaluation of Materials
Condensed Matter Physics
Current carriers
Density functional theory
Dioxides
Doppler effect
Energy gap
Hafnium oxide
Machines
Manufacturing
Materials science
Mathematical analysis
Nanotechnology
Optical and Electronic Materials
Optical properties
Physics
Physics and Astronomy
Processes
Red shift
Refractivity
Solar energy conversion
Sulfur
Surfaces and Interfaces
Thin Films
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Summary:The aim of this work was to investigate the electronic and optical attributes of sulfur-doped monoclinic hafnium dioxide ( m -HfO 2 : S) using the generalized gradient approximation (GGA) +  U approach through the framework of the density-functional theory. The on-site Coulomb interaction was applied to Hf 5 d , O 2 p , and S 3 p orbitals, revealing not only the experimental bandgap of the pristine (5.536 eV) but also a significantly reduced bandgap of the doped systems (decline to 1.61 eV). Furthermore, the calculated charge carrier concentration estimated by Boltzmann-like distribution possessed large values (up to 2.4 × 10 5 ) compared to the pristine value (1.52 × 10 –28 ). Eventually, the optical properties were calculated, and a tangible isotropic spectral effect was noticed, which ascribed to the dopant electronic configuration nature. Considerable enhancement for the static constant of the dielectric function for the doped systems (up to 7.4) was noted, while the absorption spectra showed a red shift at 200–1000 nm, allowing optical absorption in the visible region. A concurrent increase in the refractive index real part and pronounced optical conductivity were observed, revealing the potential of the suggested materials for use in solar energy conversion applications.
ISSN:0947-8396
1432-0630
DOI:10.1007/s00339-022-05643-5