Cu3NbS4

Kars, Mohammed; Rebbah, A.; Rebbah, H.

doi:10.1107/s1600536805022397

Cited by 26 publications

(12 citation statements)

References 4 publications

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“…The obtained lattice parameters are in good agreement with the results obtained by Osorio-Guillén et al [8]. [18], e: [5], f: [7] The elastic parameters (independent elastic constants C ij , bulk moduli B, shear moduli G, Young's moduli Y, the Poisson ratio v, Zener's anisotropy index, A and Pough ratio) of Cu 3 TMS 4 (TM =V, Nb, Ta) have been calculated using a different calculation code (CASTEP code). The computed results are presented in Table 1 along with theoretical data obtained by Espinosa-García [7] for comparison.…”

Section: Structural and Elastic Propertiessupporting

confidence: 90%

Sulvanite Compounds Cu3TMS4 (TM = V, Nb and Ta): Elastic, Electronic, Optical and Thermal Properties using First-principles Method

2014

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We present a systematic first-principles study of the structural, elastic, electronic, optical and thermodynamics properties of the sulvanite compounds Cu 3 TMS 4 (TM = V, Nb and Ta). The structural, elastic and electronic properties are in fact revisited using a different calculation code than that used by other workers and the results are compared. The band gaps are found to be 1.041, 1.667 and 1.815 eV for Cu 3 VS 4 , Cu 3 NbS 4 and Cu 3 TaS 4 , respectively which are comparable to other available calculated results. The optical properties such as dielectric function, refractive index, photoconductivity, absorption coefficients, reflectivity and loss function have been calculated for the first time. The calculated results are compared with the limited measured data on energy dependent refractive index and reflectivity coefficient available only for Cu 3 TaS 4 . All the materials are dielectric, transparent in the visible range. The values of plasma frequencies are found to be 15.36, 15.58 and 15.64 eV for Cu 3 VS 4 , Cu 3 NbS 4 and Cu 3 TaS 4 , respectively. Furthermore, following the quasi-harmonic Debye model, the temperature effect on the bulk modulus, heat capacity, and Debye temperature is calculated reflecting the anharmonic phonon effects and these are compared with both experimental and other theoretical data where available.

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Section: Structural and Elastic Propertiessupporting

confidence: 90%

Sulvanite Compounds Cu3TMS4 (TM = V, Nb and Ta): Elastic, Electronic, Optical and Thermal Properties using First-principles Method

2014

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“…215). Other studies confirmed this cubic structure for the rest of the Cu 3 MX 4 compounds [ 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 ]. As shown in Figure 1 , the corners of the unit cell are occupied by an M transition metal ion at Wykoff position 1 a , a Cu ion lies at the center of the edges at Wykoff position 3 d , and the chalcogen ions are placed at Wykoff position 4 e .…”

Section: Sulvanites Structuresupporting

confidence: 59%

Sulvanites: The Promise at the Nanoscale

et al. 2021

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The class of ternary copper chalcogenides Cu3MX4 (M = V, Nb, Ta; X = S, Se, Te), also known as the sulvanite family, has attracted attention in the past decade as featuring promising materials for optoelectronic devices, including solar photovoltaics. Experimental and theoretical studies of these semiconductors have provided much insight into their properties, both in bulk and at the nanoscale. The recent realization of sulvanites at the nanoscale opens new avenues for the compounds toward printable electronics. This review is aimed at the consideration of synthesis methods, relevant properties and the recent developments of the most important sulvanites.

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“…A theoretical calculation study predicts that Cu 3 BiS 4 , and Cu 3 BiSe 4 have zero bandgap, indicating a metallic state . Although pentavalent V, Nb and Ta transition metals are also considered as M V elements in Cu 3 ‐M V ‐Ch 4 compounds, these compounds adopt the sulvanite mineral structure (space group P ‐43 m ) and are indirect band gap semiconductors . Thus, in this section, only P and Sb are considered for the M V element site in Cu 3 ‐M V ‐Ch 4 compounds for earth‐abundant and eco‐friendly PV devices.…”

Section: Zinc‐blende‐related Structures Beyond Kesterite and Stannitementioning

confidence: 99%

Defect Engineering in Multinary Earth‐Abundant Chalcogenide Photovoltaic Materials

Shin

Saparov

Mitzi

2017

Advanced Energy Materials

295

232

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IntroductionChalcogenide photovoltaic (PV) materials such as CdTe [1,2] and Cu(In,Ga)Se 2 (CIGSe) [3][4][5] have enabled remarkable progress in thin-film PV device performance, with each technology exceeding the 20% power conversion efficiency (PCE) barrier. However, two major concerns remain regarding these technologies-i.e., the negative environmental impacts of Cd Application of zinc-blende-related chalcogenide absorbers such as CdTe and Cu(In,Ga)Se 2 (CIGSe) has enabled remarkable advancement in laboratory-and commercial-scale thin-film photovoltaic performance; however concerns remain regarding the toxicity (CdTe) and scarcity (CIGSe/CdTe) of the constituent elements. Recently, kesterite-based Cu 2 ZnSn(S,Se) 4 (CZTSSe) materials have emerged as attractive non-toxic and earth-abundant absorber candidates. Despite the similarities between CZTSSe and CIGSe/CdTe, the record power conversion efficiency of CZTSSe solar cells (12.6%) remains significantly lower than that of CIGSe (22.6%) and CdTe (22.1%) devices, with the performance gap primarily being attributed to cationic disordering and associated band tailing. To capture the promise of kesterite-like materials as prospective "drop-in" earth-abundant replacements for closely-related CIGSe, current research has focused on several key directions to control disorder, including: (i) examination of the interaction between processing conditions and atomic site disorder, (ii) isoelectronic cation substitution to introduce ionic size mismatch, and (iii) structural diversification beyond the zinc-blendetype coordination environment. In this review, recent efforts targeting accurate identification and engineering of anti-site disorder in kesterite-based CZTSSe are considered. Lessons learned from CZTSSe are applied to other complex chalcogenide semiconductors, in an effort to develop promising pathways to avoid anti-site disordering and associated band tailing in future high-performance earth-abundant photovoltaic technologies.

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Cu₃NbS₄

Cited by 26 publications

References 4 publications

Sulvanite Compounds Cu<sub>3</sub>TMS<sub>4</sub> (TM = V, Nb and Ta): Elastic, Electronic, Optical and Thermal Properties using First-principles Method

Sulvanite Compounds Cu<sub>3</sub>TMS<sub>4</sub> (TM = V, Nb and Ta): Elastic, Electronic, Optical and Thermal Properties using First-principles Method

Sulvanites: The Promise at the Nanoscale

Defect Engineering in Multinary Earth‐Abundant Chalcogenide Photovoltaic Materials

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