Effect of Se dopping on the structural and electronic properties, charge redistribution and efﬁciency of the Cu<sub>2</sub>ZnSnS<sub>4</sub> solar cells

Jamiati, Mojtaba; Khoshnevisan, Bahram; Mohammadi, Mahnaz

doi:10.1080/15567036.2017.1403506

Cited by 4 publications

(2 citation statements)

References 14 publications

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“…The Fermi level is close to the valence band, indicating predominant p-type conductivity as suggested by our Seebeck measurements. The calculated band gap of CZTS is ∼1.0 eV, which is similar to previous computational studies but smaller than the experimental value, most likely due to the well-known tendency of GGA functionals to underestimate band gaps . The calculated band gap for the CZFCTS model is ∼0.8 eV, and the reduction compared to CZTS is in the same range as the change in optical band gaps obtained from our measurements.…”

Section: Resultssupporting

confidence: 85%

“…Density functional theory (DFT) calculations were performed with the Quantum ESPRESSO (QE) code. , The generalized-gradient approximation (GGA) functional of Perdew, Burke, and Ernzerhof (PBE) was used to approximate the electron exchange and correlation. , Ultrasoft pseudopotentials (USPP) were employed to model the ion cores . A Hubbard U value of 5 eV was applied to the d orbitals of the transition metal elements. ,, Based on convergence tests for kesterite CZTS, the cutoffs for the Kohn–Sham orbitals (ecutwfc) and charge density (ecutrho) were set to 60 and 600 Ry (1 Ry ≈ 13.606 eV), respectively, and a uniform k -point mesh with 4 × 4 × 2 subdivisions was used to integrate the electronic Brillouin zone. A model for Cu 2 Zn 0.25 Fe 0.5 Cd 0.25 SnS 4 (CZFCTS) was constructed by substituting three Zn atoms with two Fe atoms and one Cd atom in a 2 × 1 × 1 supercell containing 32 atoms.…”

Section: Methodsmentioning

confidence: 99%

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Exceptional Thermoelectric Performance of Cu₂(Zn,Fe,Cd)SnS₄ Thin Films

Liu,

McNaughter,

Liu

et al. 2024

ACS Appl. Mater. Interfaces

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High-quality Cu 2 (Zn,Fe,Cd)SnS 4 (CZFCTS) thin films based on the parent CZTS were prepared by aerosol-assisted chemical vapor deposition (AACVD). Substitution of Zn by Fe and Cd significantly improved the electrical transport properties, and monophasic CZFCTS thin films exhibited a maximum power factor (PF) of ∼0.22 μW cm −1 K −2 at 575 K. The quality and performance of the CZFCTS thin films were further improved by postdeposition annealing. CZFCTS thin films annealed for 24 h showed a significantly enhanced maximum PF of ∼2.4 μW cm −1 K −2 at 575 K. This is higher than all reported values for single-phase quaternary sulfide (Cu 2 BSnS 4 , B = Mn, Fe, Co, Ni) thin films and even exceeds the PF for most polycrystalline bulk materials of these sulfides. Density functional theory (DFT) calculations were performed to understand the impact of Cd and Fe substitution on the electronic properties of CZTS. It was predicted that CZFCTS would have a smaller band gap than CZTS and a higher density of states (DoS) near the Fermi level. The thermal conductivity and thermoelectric figure of merit (zT) of the CZFCTS thin films have been evaluated, yielding an estimated maximum zT range of 0.18−0.69 at 550 K. The simple processing route and improved thermoelectric performance make CZFCTS thin films extremely promising for thermoelectric energy generation.

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Section: Resultssupporting

confidence: 85%

Section: Methodsmentioning

confidence: 99%

Exceptional Thermoelectric Performance of Cu₂(Zn,Fe,Cd)SnS₄ Thin Films

Liu,

McNaughter,

Liu

et al. 2024

ACS Appl. Mater. Interfaces

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Preparation and Performance of Hollow Spherical Li4Ti5O12 Doped by Mg2+

Zhang

Chen

2020

J. Wuhan Univ. Technol.-Mat. Sci. Edit.

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Performance improvement of Cu2ZnSn(S,Se)4 thin-film solar cells by optimizing the selenization temperature

Zhu

Yang

et al. 2021

AIP Advances

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In this work, Cu2ZnSnS4 (CZTS) precursor films were deposited using a water-based solution approach. Subsequently, selenization was performed at different temperatures in the range of 480–610 °C to prepare Cu2ZnSn(S,Se)4 (CZTSSe) absorber-layer films. The effects of the selenization temperature on the crystallinity, structure, morphology, and photoelectric properties of CZTSSe thin films, as well as the performance of solar cells constructed using these films, were systematically studied. The absorber-layer films selenized at different temperatures all formed pure-phase CZTSSe and had basically the same film thickness. It was found that application of an optimal selenization temperature can enhance the crystallinity, crystal grain size, and mobility and reduce the resistivity of CZTSSe films. Selenization at 550 °C resulted in the largest grain size (∼μm), the highest crystallinity, the highest mobility (4.29 cm2 V−1 s−1), the lowest resistivity (3.13 × 102 Ω cm), the thinner fine-grained layer, a bandgap value of 1.21 eV, and a Cu-poor, Zn-rich elemental composition [Cu/(Zn + Sn) = 0.85 and Zn/Sn = 1.16]. The power-conversion efficiency was improved from 3.04% in a CZTSSe cell device with an absorber layer selenized at 480 °C to 4.69% in a film selenized at 550 °C. This was mainly due to the improvement of the crystallinity, crystal grain growth, and reduction of the fine-grained layer of the CZTSSe film. These results show that optimizing the selenization temperature is essential for enhancing the performance and the ultimate device efficiency of CZTSSe absorber layers prepared using a water-based solution approach.

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Effect of Se dopping on the structural and electronic properties, charge redistribution and efﬁciency of the Cu₂ZnSnS₄ solar cells

Cited by 4 publications

References 14 publications

Exceptional Thermoelectric Performance of Cu₂(Zn,Fe,Cd)SnS₄ Thin Films

Exceptional Thermoelectric Performance of Cu₂(Zn,Fe,Cd)SnS₄ Thin Films

Preparation and Performance of Hollow Spherical Li4Ti5O12 Doped by Mg2+

Performance improvement of Cu2ZnSn(S,Se)4 thin-film solar cells by optimizing the selenization temperature

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Effect of Se dopping on the structural and electronic properties, charge redistribution and efﬁciency of the Cu2ZnSnS4 solar cells

Cited by 4 publications

References 14 publications

Exceptional Thermoelectric Performance of Cu2(Zn,Fe,Cd)SnS4 Thin Films

Exceptional Thermoelectric Performance of Cu2(Zn,Fe,Cd)SnS4 Thin Films

Preparation and Performance of Hollow Spherical Li4Ti5O12 Doped by Mg2+

Performance improvement of Cu2ZnSn(S,Se)4 thin-film solar cells by optimizing the selenization temperature

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Product

Resources

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Effect of Se dopping on the structural and electronic properties, charge redistribution and efﬁciency of the Cu₂ZnSnS₄ solar cells

Exceptional Thermoelectric Performance of Cu₂(Zn,Fe,Cd)SnS₄ Thin Films

Exceptional Thermoelectric Performance of Cu₂(Zn,Fe,Cd)SnS₄ Thin Films