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Band gap and structure of single crystal BiI3: Resolving discrepancies in literature
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10.1063/1.4813486
/content/aip/journal/jap/114/3/10.1063/1.4813486
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/3/10.1063/1.4813486

Figures

Image of FIG. 1.
FIG. 1.

Visible to near ultraviolet (UV-Vis) reflection and transmission spectra of the BiI single crystal.

Image of FIG. 2.
FIG. 2.

Analysis of UV-Vis measurements as a function of photon energy for (a) indirect () and direct () band gap behavior; and (b) Urbach tail analysis for the same pre-absorption photon energy range (notice the reverse photon energy scale).

Image of FIG. 3.
FIG. 3.

Experimental data (open circles) and fits (solid lines) of ellipsometric spectra (in Δ, ψ) for single crystal BiI sample A. Parameterized structural and optical property models were used to simultaneously fit (Δ, ψ) spectra collected at Θ = 50°, 60°, 70°, and 80° angles of incidence (Θ = 80° shown) over a spectral range from 1.78 to 5.15 eV.

Image of FIG. 4.
FIG. 4.

Complex dielectric function ( =  + i ) spectra for single crystal BiI sample A obtained via the parametric fit (solid lines) and by direct numerical inversion of (Δ, ψ) spectra collected at Θ = 80°.

Image of FIG. 5.
FIG. 5.

Complex dielectric function ( =  + i ) spectra for single crystal BiI sample A obtained by direct numerical inversion of (Δ, ψ) spectra at each angle of incidence.

Image of FIG. 6.
FIG. 6.

Complex dielectric function ( =   + i ) spectra for single crystal BiI samples obtained by direct numerical inversion of (Δ, ψ) spectra collected at Θ = 80°.

Image of FIG. 7.
FIG. 7.

Plots of ( and ( obtained from spectroscopic ellipsometry as functions of photon energy for each single crystal BiI sample.

Image of FIG. 8.
FIG. 8.

Comparison between spectroscopic ellipsometry and UV-Vis spectroscopy. The absorption coefficient () extracted by spectroscopic ellipsometry over a spectral range from 1.88 to 3 eV and transmission and reflection from 1.64 to 3 eV.

Image of FIG. 9.
FIG. 9.

(a) Calculated band structure of BiI between the critical points Γ(0, 0, 0), Κ(0.5, 0, 0), Η(0.5, 0, 0.5), Α(0, 0, 0.5), Μ(0.5, 0.5, 0), and Λ(0.5, 0.5, 0.5). Dashed lines indicate the conduction band minimum (upper band) occurring between Α and Γ and the valence band maximum (lower band) occurring between Λ and Α. (b) The corresponding Brillouin zone.

Tables

Generic image for table
Table I.

Band gap of BiI single crystal reported in literature.

Generic image for table
Table II.

(Sample A) Complex dielectric function and microstructural parameters (surface roughness thickness d = 13 ± 1 Å, void fraction in surface roughness = 0.50) for the BiI sample obtained by fitting experimental spectra (in Δ, Ψ) collected at Θ = 50°, 60°, 70°, and 80° from 1.78 to 5.15 eV to the structural model using a least squares regression analysis with a weighted error function, χ = 3.637.  = 1.90 ± 0.01,  = 1.80 ± 0.09 eV.

Generic image for table
Table III.

(Sample B) Complex dielectric function and microstructural parameters (BiI + void thickness = 750 ± 7 Å, void fraction in BiI + void layer = 0.03 ± 0.01, surface roughness thickness d = 133 ± 6 Å, void fraction in surface roughness = 0.68 ± 0.04) for the BiI sample obtained by fitting experimental spectra (in Δ, Ψ) collected at Θ = 80° from 0.75 to 5.15 eV to the structural model using a least squares regression analysis with a weighted error function, χ = 6.399.  = 2.03 ± 0.03,  = 1.86 ± 0.12 eV.

Generic image for table
Table IV.

(Sample C) Complex dielectric function and microstructural parameters (BiI + void thickness = 723 ± 9 Å, void fraction in BiI + void layer = 0.04 ± 0.01, surface roughness thickness d = 93 ± 17 Å, void fraction in surface roughness = 0.74 ± 0.08) for the BiI sample obtained by fitting experimental spectra (in Δ, Ψ) collected at Θ = 80° from 0.75 to 5.15 eV to the structural model using a least squares regression analysis with a weighted error function, χ = 6.036.  = 1.48 ± 0.04,  = 1.87 ± 0.25 eV.

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/content/aip/journal/jap/114/3/10.1063/1.4813486
2013-07-19
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Band gap and structure of single crystal BiI3: Resolving discrepancies in literature
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/3/10.1063/1.4813486
10.1063/1.4813486
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