New insights into the structure, chemistry, and properties of Cu4SnS4

Choudhury, Amitava; Mohapatra, Sudip; Asl, Hooman Yaghoobnejad; Lee, Seng Huat; Hor, Y. S.; Medvedeva, Julia E.; McClane, Devon L.; Hilmas, Greg; McGuire, Michael A.; May, Andrew F.; Wang, Hsin; Dash, S.; Welton, Aaaron; Boolchand, P.; Devlin, Kasey P.; Aitken, Jennifer A.; Herbst‐Irmer, Regine; Petřı́ček, V.

doi:10.1016/j.jssc.2017.05.033

Cited by 26 publications

(19 citation statements)

References 57 publications

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“…High-quality thin film can be prepared by for example, annealing chemical bath-deposited onto chemically cleaned soda-lime glass substrates high-quality Cu4SnS4 thin [33], but the earlier calculated gap energy is rather small and direct: ~0.49 eV for orthorhombic phase [32]. This is close to our calculated indirect gap energy Eg ≈ 0.42 eV, and with a direct Γ-point gap energy of 0.52 eV orthorhombic Cu4SnS4.…”

Section: Czts-like Compoundssupporting

confidence: 75%

“…Overall the DOS of these phases agree with their corresponding Cu2(Sn/Ge/Si)S3 compounds (not presented in figures). For example, efforts have been paid to the monoclinic and orthorhombic phase Cu4SnS4 for thermoelectric devices and photovoltaic applications [32,[113][114][115][116].…”

Section: Czts-like Compoundsmentioning

confidence: 99%

“…Thus, the Snpoor Cu4SnS4 composition has a considerably smaller gap energy than the Cu2SnS3 composition. Early measurements yielded band gap energies as high as 1.2-1.8 eV [117][118][119], however, diffuse reflectance data by Choudhury et al [32] and spectral transmittance curves by Chalapathi et al [33] indicate that the direct optical band gap of thin films was 0.92 or 1.0 eV for orthorhombic structure. Thus, further investigations are needed to establish the optoelectronic properties of this composition.…”

Section: Czts-like Compoundsmentioning

confidence: 99%

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Solar Energy Capture Materials

2019

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Herein we investigate the structural, electronic, and optical properties of emerging copper-based chalcogenides, employing atomistic first-principles computational method within the density functional theory. The fundamental material characteristics of the compounds are analysed, and the optoelectronic performances are improved by alloying with isovalent elements. In order to develop inorganic photovoltaics based on ultrathin photon-absorbing film (i. e., with thicknesses d < 100 nm), the material shall exhibit optimized band-gap energy Eg as well as having a very high absorption coefficient α(ω), especially for photons energies in the lower spectrum: Eg ≤ E < (Eg + 2 eV). To develop high-efficient solar cells we therefore suggest to tailor-make the materials to form direct gap multi-valley band edges, and energy bands with rather flat dispersions. That can typically be achieved by considering alloys with heavy elements that have relatively localized sp-like orbitals. With such tailored materials, we demonstrate that it is possible to reach a theoretical maximum efficiency as high as ηmax ≈ 30% for film thicknesses of d ≈ 50-100 nm. 4.1 Introduction In this work, we theoretically investigate inorganic solar cell materials by means of first-principles atomistic methods within the framework of the density functional theory (DFT). The aim is to further accelerate the progress of developing environmentally friendly p-n junction photovoltaics (PV), especially towards technologies with high-efficient and inexpensive ultrathin films. Crystalline silicon (c-Si) is today by far the most commercialized materials in PV modules with above 90% of the market [1], despite having indirect gap with band-gap energy Eg ≈ 1.2 eV. For laboratory solar cell, the energy conversion efficiency for single crystal c-Si without concentrator is ηmax = 25.8% (Rev. 10-30-2017 [2]), but the active absorber material is rather thick, often 100-200 μm due to insufficient absorption. Thin-film PV technologies rely on 100 times thinner layer (typically around 1 μm), and the absorbers must therefore have higher capacity to absorb the sunlight in the energy region from ~1 to ~3 eV. The most traditional inorganic solar cells [2] are based on either amorphous silicon (a-Si or its hydrogenated compound a-Si:H with Eg = 1.7 eV and ηmax = 14.0%), cadmium telluride (CdTe; Eg = 1.5 eV and ηmax = 22.1%), thin-film gallium arsenide (GaAs; Eg = 1.5 eV and ηmax = 28.8%), or copper indium gallium selenide (CuIn1-xGaxSe2; Eg ≈ 1.2 eV for x = 0.3 and ηmax = 22.6%), and these materials have their "pros and cons" in terms of prospective large-scale production. Developments of even thinner absorber materials, i.e., for ultrathin inorganic solar cells, is an emerging concept to produce competitive PV cells or to complement the c-Si technologies with a proper top-cell in tandem structures. Here, ultrathin implies absorber layers with thicknesses less than 100 nm (perhaps as thin as 10-30 nm), which is then at least more than 10 times thinner than in the traditional thin...

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Section: Czts-like Compoundssupporting

confidence: 75%

Section: Czts-like Compoundsmentioning

confidence: 99%

Section: Czts-like Compoundsmentioning

confidence: 99%

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Solar Energy Capture Materials

2019

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“…Such a convergence was also observed in many TE systems, such as, SnTe−CdTe, and Ge 1− x Mn x Te systems, and it is helpful to promote the carrier mobility. The origin of the VB convergence is related to the contribution of Se 2− orbital near the VBM (see the DOS in Figure S6, Supporting Information), while the DOS of CBM is ascribed to the strong hybridization of Sn‐5s and S‐3p states . Since the contribution of orbital Se near VBM is higher than that of S, it implies that the newly created bond CuSe is critical in determining the transport of p‐type holes, as was observed in Cu 3 SbSe 4 system .…”

Section: Resultsmentioning

confidence: 86%

Regulation of the Crystal Structure Leading to the Bandgap Widening and Phonon Scattering Increasing in Cu₃SnS₄‐Cu₃SbSe₃ Chalcogenides

Zhao

Lin

Han

et al. 2019

Adv Elect Materials

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Cu3SnS4 chalcogenide as a low‐cost, earth abundant thermoelectric material has recently attracted much attention. However, its Seebeck coefficient is rather low due to its metallic‐like behavior; therefore, substantial work is required to enhance its thermoelectric (TE) properties. In this work, an alternative method is proposed, that is, a regulation of the crystal structure through alloying with Cu3SbSe3. This regulation is realized by the incorporation of Sb and Se in the Cu3SnS4 host frame with an addition of Cu3SbSe3, thus altering the bond lengths (CuS and SnS) and bond angles (SCuS and SSnS), and leading to widening of the bandgap and the convergence of top valence bands. At the same time, the lattice thermal conductivity reduces by ≈50% at high temperatures, mainly triggered by the crystal structure distortion and introduced point defects. The approach of crystal structure regulation may help design the properties of other ternary CuSn(Sb)S(Se) compounds for TE applications.

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“…To this end, researchers have produced many different polymorphic and isomorphic phases related to kuramite. Indeed, the Cu–Sn–S pseudo ternary compositional field presents several closely related phases: mohite (monoclinic Cu 2 SnS 3 ) with its tetragonal and cubic polymorphs [36–37], kuramite (Cu 3 SnS 4 ) [38–40], Wang’s phase (Cu 4 SnS 4 ) [41–42], and Cu 4 Sn 7 S 16 [43], among others. Natural ternary Cu–Sn–S phases populate the pseudo ternary compositional field mostly along the two CuS–SnS and Cu 2 S–SnS 2 joints [36,44].…”

Section: Introductionmentioning

confidence: 99%

Green and scalable synthesis of nanocrystalline kuramite

Giaccherini¹,

Cucinotta²,

Martinuzzi³

et al. 2019

Beilstein J. Nanotechnol.

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The new generation of solar cells aims to overcome many of the issues created by silicon-based devices (e.g., decommissioning, flexibility and high-energy production costs). Due to the scarcity of the resources involved in the process and the need for the reduction of potential pollution, a greener approach to solar cell material production is required. Among others, the solvothermal approach for the synthesis of nanocrystalline Cu–Sn–S (CTS) materials fulfils all of these requirements. The material constraints must be considered, not only for the final product, but for the whole production process. Most works reporting the successful synthesis of CTS have employed surfactants, high pressure or noxious solvents. In this paper, we demonstrate the synthesis of nanocrystalline kuramite by means of a simpler, greener and scalable solvothermal synthesis. We exploited a multianalytical characterization approach (X-ray diffraction, extended X-ray absorption fine structure, field emission scanning electron microscopy, Raman spectroscopy and electronic microprobe analysis (EMPA)) to discriminate kuramite from other closely related polymorphs. Moreover, we confirmed the presence of structural defects due to a relevant antisite population.

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New insights into the structure, chemistry, and properties of Cu4SnS4

Cited by 26 publications

References 57 publications

Solar Energy Capture Materials

Solar Energy Capture Materials

Regulation of the Crystal Structure Leading to the Bandgap Widening and Phonon Scattering Increasing in Cu₃SnS₄‐Cu₃SbSe₃ Chalcogenides

Green and scalable synthesis of nanocrystalline kuramite

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New insights into the structure, chemistry, and properties of Cu4SnS4

Cited by 26 publications

References 57 publications

Solar Energy Capture Materials

Solar Energy Capture Materials

Regulation of the Crystal Structure Leading to the Bandgap Widening and Phonon Scattering Increasing in Cu3SnS4‐Cu3SbSe3 Chalcogenides

Green and scalable synthesis of nanocrystalline kuramite

Contact Info

Product

Resources

About

Regulation of the Crystal Structure Leading to the Bandgap Widening and Phonon Scattering Increasing in Cu₃SnS₄‐Cu₃SbSe₃ Chalcogenides