Preparation and characterization of Cu2FeGeS4 thin-film synthesized via spray ultrasonic method − DFT study

Beraich, M.; Shaili, H.; Benhsina, Elhassan; Hafidi, Zakaria; Mansouri, Said; Taïbi, M.; Bentiss, Fouad; Guenbour, A.; Bellaouchou, A.; Mzerd, A.; Zarrouk, A.; Fahoume, M.

doi:10.1016/j.matlet.2020.128070

Cited by 10 publications

(4 citation statements)

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“…Such I 2 –II–IV–VI 4 compounds are quite compositionally versatile, where kesterite forms for A + = Cu + , Ag + ; B 2+ = Zn 2+ , Cd 2+ , Hg 2+ ; C 4+ = Si 4+ , Ge 4+ , Sn 4+ ; and E 2– = S 2– , Se 2– , Te 2– . Stannites are known to form for A + = Cu + ; B 2+ = Mn 2+ , Fe 2+ , Co 2+ , Ni 2+ ; C 4+ = Si 4+ , Ge 4+ , Sn 4+ ; and E 2– = S 2– , Se 2– . − The tremendous compositional diversity of these materials makes them apt for research and development of tunable optoelectronic and magnetic devices . Indeed, Cu 2 FeSnS 4 dye-sensitized solar cells have achieved 8.0% power conversion efficiency, and thin film solar cells of Cu 2 ZnSn(S x Se 1– x ) 4 have reached 12.6% power conversion efficiency .…”

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confidence: 99%

Discovery of a Wurtzite-like Cu₂FeSnSe₄ Semiconductor Nanocrystal Polymorph and Implications for Related CuFeSe₂ Materials

et al. 2021

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I 2 −II−IV−VI 4 and I−III−VI 2 semiconductor nanocrystals have found applications in photovoltaics and other optoelectronic technologies because of their low toxicity and efficient light absorption into the near-infrared. Herein, we report the discovery of a metastable wurtzite-like polymorph of Cu 2 FeSnSe 4 , a member of the I 2 −II−IV−VI 4 family of semiconductors containing only earth-abundant metals. Density functional theory calculations on this metastable polymorph of Cu 2 FeSnSe 4 indicate that it may be a superior semiconductor for solar energy and optoelectronics applications compared to the thermodynamically preferred stannite polymorph, since the former displays a sharper dispersion of energy levels near the conduction band minimum that can enhance electron mobility and suppress hot electron cooling. The experimental optical band gap was measured by the inverse logarithmic derivative method to be direct, in agreement with theory, and in the range of 1.48−1.59 eV. Mechanistic studies reveal that this metastable phase derives from intermediate Cu 3 Se 2 nanocrystals that serve as a structural template for the final hexagonal wurtzite-like product. We compare the chemistry of wurtzite-like Cu 2 FeSnSe 4 to the related CuFeSe 2 material system. Our experimental and computational comparisons between Cu 2 FeSnSe 4 and CuFeSe 2 help explain both the crystal chemistry of CuFeSe 2 that prevents it from forming wurtzite-like polymorphs and the essential role of Sn in stabilizing the metastable structure of Cu 2 FeSnSe 4 . This work provides insight into the importance of elemental composition when designing syntheses for metastable materials.

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confidence: 99%

Discovery of a Wurtzite-like Cu₂FeSnSe₄ Semiconductor Nanocrystal Polymorph and Implications for Related CuFeSe₂ Materials

et al. 2021

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“…2d). We compared the E g value with those of typical Fe-containing materials 31,32,[51][52][53][54][55][56][57][58][59][60][61][62][63] according to a detailed literature survey, as shown in Fig. 2e, and found that Sr 2 FeGe 2 OS 6 displays the largest E g among the 16 reported compounds based on experimental measurements.…”

Section: Resultsmentioning

confidence: 99%

Melilite oxychalcogenide Sr₂FeGe₂OS₆: a phase-matching IR nonlinear optical material realized by isomorphous substitution

Yang

Zhou

Ran

et al. 2023

Inorg. Chem. Front.

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“…Band structure calculations indicate that Cu 2 MnSiS 4 is a semiconductor with a direct band gap ( E g direct = 1.73 eV) located at Γ, while Cu 2 FeSiS 4 has an indirect band gap ( E g indirect = 1.52 eV) formed from N (VBM) to Y (CBM) (Figure ). The calculated band gaps are in a reasonable range compared to those calculated for the previously reported CTMS and related compounds: Ag 2 FeSiS 4 ( E g direct = 1.99 eV), Cu 2 MnGeS 4 ( E g direct = 1.72 eV), Cu 2 FeGeS 4 ( E g direct = 1.8 eV), Cu 2 CoGeS 4 ( E g direct = 0.81 eV), Cu 2 NiGeS 4 ( E g direct = 1.76, 1.78 eV), Cu 2 MnSnS 4 ( E g direct = 1.4, 1.52 eV), , Cu 2 FeSnS 4 ( E g direct = 1.7 eV), Cu 2 CoSnS 4 ( E g direct = 1.2 eV), and Cu 2 NiSnS 4 ( E g direct = 1.29 eV) . The indirect band gap is already reported in Ag 2 MnSnS 4 ( E g indirect = 2.00 eV) and Li 2 FeSnS 4 ( E g indirect = 1.42 eV) based on optical measurements. , …”

Section: Resultsmentioning

confidence: 99%

Multifunctional Cu₂TSiS₄ (T = Mn and Fe): Polar Semiconducting Antiferromagnets with Nonlinear Optical Properties

et al. 2022

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Cu2TSiS4 (T = Mn and Fe) polycrystalline and single-crystal materials were prepared with high-temperature solid-state and chemical vapor transport methods, respectively. The polar crystal structure (space group Pmn21) consists of chains of corner-sharing and distorted CuS4, Mn/FeS4, and SiS4 tetrahedra, which is confirmed by Rietveld refinement using neutron powder diffraction data, X-ray single-crystal refinement, electron diffraction, energy-dispersive X-ray spectroscopy, and second harmonic generation (SHG) techniques. Magnetic measurements indicate that both compounds order antiferromagnetically at 8 and 14 K, respectively, which is supported by the temperature-dependent (100–2 K) neutron powder diffraction data. Additional magnetic reflections observed at 2 K can be modeled by magnetic propagation vectors k = (1/2,0,1/2) and k = (1/2,1/2,1/2) for Cu2MnSiS4 and Cu2FeSiS4, respectively. The refined antiferromagnetic structure reveals that the Mn/Fe spins are canted away from the ac plane by about 14°, with the total magnetic moments of Mn and Fe being 4.1(1) and 2.9(1) μB, respectively. Both compounds exhibit an SHG response with relatively modest second-order nonlinear susceptibilities. Density functional theory calculations are used to describe the electronic band structures.

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Preparation and characterization of Cu2FeGeS4 thin-film synthesized via spray ultrasonic method − DFT study

Cited by 10 publications

References 9 publications

Discovery of a Wurtzite-like Cu₂FeSnSe₄ Semiconductor Nanocrystal Polymorph and Implications for Related CuFeSe₂ Materials

Discovery of a Wurtzite-like Cu₂FeSnSe₄ Semiconductor Nanocrystal Polymorph and Implications for Related CuFeSe₂ Materials

Melilite oxychalcogenide Sr₂FeGe₂OS₆: a phase-matching IR nonlinear optical material realized by isomorphous substitution

Multifunctional Cu₂TSiS₄ (T = Mn and Fe): Polar Semiconducting Antiferromagnets with Nonlinear Optical Properties

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Preparation and characterization of Cu2FeGeS4 thin-film synthesized via spray ultrasonic method − DFT study

Cited by 10 publications

References 9 publications

Discovery of a Wurtzite-like Cu2FeSnSe4 Semiconductor Nanocrystal Polymorph and Implications for Related CuFeSe2 Materials

Discovery of a Wurtzite-like Cu2FeSnSe4 Semiconductor Nanocrystal Polymorph and Implications for Related CuFeSe2 Materials

Melilite oxychalcogenide Sr2FeGe2OS6: a phase-matching IR nonlinear optical material realized by isomorphous substitution

Multifunctional Cu2TSiS4 (T = Mn and Fe): Polar Semiconducting Antiferromagnets with Nonlinear Optical Properties

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Discovery of a Wurtzite-like Cu₂FeSnSe₄ Semiconductor Nanocrystal Polymorph and Implications for Related CuFeSe₂ Materials

Discovery of a Wurtzite-like Cu₂FeSnSe₄ Semiconductor Nanocrystal Polymorph and Implications for Related CuFeSe₂ Materials

Melilite oxychalcogenide Sr₂FeGe₂OS₆: a phase-matching IR nonlinear optical material realized by isomorphous substitution

Multifunctional Cu₂TSiS₄ (T = Mn and Fe): Polar Semiconducting Antiferromagnets with Nonlinear Optical Properties