Band structure and optical properties of SbSeI: density‐functional calculation

Akkuş, Harun; Kazempour, Ali; Akbarzadeh, Hadi; Mamedov, Amirullah M.

doi:10.1002/pssb.200642615

Cited by 14 publications

(5 citation statements)

References 22 publications

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Section: Figurementioning

confidence: 99%

“…Similar to SbSI, SbSeI is ferroelectric and a good photoconductor. [14] SbSeI has attracted significant attention owing to its important optical and semiconducting properties, which have been applied in X-ray and -ray detections as well as optoelectronics. [15] Based on relativistic quasi-particle selfconsistent GW theory, Butler et al reported that SbSeI exhibited a multivalley electronic structure, where several electron and hole basins occurred near the band extrema, which might cause nonconventional photophysical behaviors.…”

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confidence: 99%

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Efficient and Stable Antimony Selenoiodide Solar Cells

Nie

Risqi

et al. 2021

Advanced Science

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Although antimony selenoiodide (SbSeI) exhibits a suitable bandgap as well as interesting physicochemical properties, it has not been applied to solar cells. Here the fabrication of SbSeI solar cells is reported for the first time using multiple spin-coating cycles of SbI 3 solutions on Sb 2 Se 3 thin layer, which is formed by thermal decomposition after depositing a single-source precursor solution. The performance exhibits a short-circuit current density of 14.8 mA cm −2 , an open-circuit voltage of 473.0 mV, and a fill factor of 58.7%, yielding a power conversion efficiency (PCE) of 4.1% under standard air mass 1.5 global (AM 1.5 G, 100 mW cm −2 ). The cells retain ≈90.0% of the initial PCE even after illuminating under AM 1.5G (100 mW cm −2 ) for 2321 min. Here, a new approach is provided for combining selenide and iodide as anions, to fabricate highly efficient, highly stable, green, and low-cost solar cells.Small effective mass, large dielectric constant, high band dispersion level, and valence band maximum with antibonding states are desirable properties for highly efficient and defect-tolerant light harvesters. [1] Most of the aforementioned properties exist in materials containing metal cations with ns 2 valence electron configuration, [2] owing to their high bandwidth conduction band and high Born effective charge derived from large spin-orbit effects as well as their soft Polaris ability. Popular light harvesters including halides or chalcogenides of Pb 2+ , [3] Sn 2+ , [4] Ge 2+ , [5] Sb 3+ , [6] and Bi 3+[7] contain metal cations with the ns 2 valence electron configuration. However, most of them are affected by one or several issues, such as low efficiency, low stability, toxicity, and high cost. Hence, efficient, stable, green, and low-cost light-harvesters must be developed.As important material exhibiting the ns 2 electronic configuration, metal chalcohalides have received extensive attention owing to their interesting physical and chemical properties. [8] Because of the distinct bonding preferences of chalcogenide and halide atoms, to form stable sites in compounds, the competition among atoms might yield unique structures and properties. [9] Additionally, a wide bandgap range can be obtained in these materials because halide and chalcogenide coexist as anions; hence,

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Section: Figurementioning

confidence: 99%

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confidence: 99%

Efficient and Stable Antimony Selenoiodide Solar Cells

Nie

Risqi

et al. 2021

Advanced Science

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“…The electronic absorption spectra obtained from diffuse-reflectance spectra at room temperature show that SbSeI has an indirect band gap of ∼1.70 eV (Figure 6), which is consistent with the dark-red crystals and in agreement with the previously reported value. 14,18 Several band structure calculations for the room temperature paraelectric phase of SbSeI have been reported based on density functional theory 19 and based on an empirical pseudopotential method. 14b The former study predicts an indirect band gap of 1.65 eV, in which the maximum of the valence band and the minimum of the conduction band are located at the Γ and S symmetry points at the Brillouin zone, respectively.…”

Section: Inorganic Chemistrymentioning

confidence: 99%

Photoconductivity in the Chalcohalide Semiconductor, SbSeI: a New Candidate for Hard Radiation Detection

Wibowo

Malliakas

Liu³

et al. 2013

Inorg. Chem.

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We investigated an antimony chalcohalide compound, SbSeI, as a potential semiconductor material for X-ray and γ-ray detection. SbSeI has a wide band gap of 1.70 eV with a density of 5.80 g/cm(3), and it crystallizes in the orthorhombic Pnma space group with a one-dimensional chain structure comprised of infinite zigzag chains of dimers [Sb2Se4I8]n running along the crystallographic b axis. In this study, we investigate conditions for vertical Bridgman crystal growth using combinations of the peak temperature and temperature gradients as well as translation rate set in a three-zone furnace. SbSeI samples grown at 495 °C peak temperature and 19 °C/cm temperature gradient with 2.5 mm/h translation rate produced a single phase of columnar needlelike crystals aligned along the translational direction of the growth. The ingot sample exhibited an n-type semiconductor with resistivity of ∼10(8) Ω·cm. Photoconductivity measurements on these specimens allowed us to determine mobility-lifetime (μτ) products for electron and hole carriers that were found to be of similar order of magnitude (∼10(-4) cm(2)/V). Further, the SbSeI ingot with well-aligned, one-dimensional columnar needlelike crystals shows an appreciable response of Ag Kα X-ray.

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“…Ambient pressure was shown in the table as 0 kBar. [34] , 1.63 [35] , 1.70 [36] 1.256 [14] , 1.65 [28] , 1.33 [1] In literature review, only ambient pressure studies were found, and no other pressure values were found. Therefore, the data found in other pressure values could not be compared.…”

Section: Resultsmentioning

confidence: 99%