A first-principles study of the electronic structure of the sulvanite compounds

Osório-Guillén, J. M.; Espinosa-García, W.F.

doi:10.1016/j.physb.2011.12.126

Cited by 20 publications

(13 citation statements)

References 32 publications

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“…From the figure, it is clear that all the three compounds are semiconductors with indirect bandgap and the calculated band gap values are 1.041, 1.667 and 1.815 eV for Cu 3 VS 4 , Cu 3 NbS 4 and Cu 3 TaS 4 , respectively. These values are in good agreement with those found by Osorio-Guillén et al [8]. The calculated values are smaller in comparison with the experimental values of 1.3 [4] and 2.7 [2] eV for Cu 3 VS 4 and Cu 3 TaS 4 , respectively.…”

Section: Electronic Propertiessupporting

confidence: 91%

“…The total energy is minimized by the geometry optimization and the optimized values of structural parameters of Cu 3 TMS 4 are shown in Table 1 along with other theoretical results. 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).…”

Section: Structural and Elastic Propertiessupporting

confidence: 91%

“…Thermodynamic and experimental investigation on the mixed conductivity in Cu 3 VS 4 [3], infrared-reflectivity and Raman study of the vibronic properties of Cu 3 TMS 4 (TM = V, Nb, Ta) [4], experimental analysis of the optical and transport properties of Cu 3 TaS 4 thin film [1][2] have been reported. The elastic, electronic and bonding properties are studied theoretically [6][7][8].…”

Section: Introductionmentioning

confidence: 99%

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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: Electronic Propertiessupporting

confidence: 91%

Section: Structural and Elastic Propertiessupporting

confidence: 91%

Section: Introductionmentioning

confidence: 99%

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

2014

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“…This is due to the conduction band levels consisting of Ta 5d > Nb 4d > V 3d. 25,26 Absorption edges of ZnGa x In 2¹x S 4 (x = 00.6) were gradually blue-shifted with increasing the value of x (Figure S8), because substituted Ga 3+ formed a higher conduction band than In 3+ . 23,27 In contrast, MnGaInS 4 showed an absorption edge at wavelengths longer than ZnGa 0.5 In 1.5 S 4 as well as ZnIn 2 S 4 , indicating that Mn 3d orbitals with a d 5 electron configuration formed a new, shallow valence band above a valence band consisting of S 3p.…”

Section: Abstract: Metal Sulfide Photocatalyst | Hydrogen Evolution |mentioning

confidence: 99%

Development of Various Metal Sulfide Photocatalysts Consisting of d⁰, d⁵, and d¹⁰ Metal Ions for Sacrificial H₂ Evolution under Visible Light Irradiation

et al. 2017

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We have developed metal sulfide photocatalysts with various crystal structures and constituent metal cations with d 0 , d 5, and d 10 electron configurations. Cu 3 VS 4 , Cu 3 NbS 4 , and Cu 3 TaS 4 with a sulvanite structure, ZnGa x In 2¹x S 4 (x = 00.6), and MnGaInS 4 with layered structures, BaLaCuS 3 with a onedimensionally anisotropic structure along the b-axis, and a (ZnS) 0.9 -(CuCl) 0.1 solid solution with a zinc blende structure have arisen as new photocatalysts for H 2 evolution in the presence of sacrificial electron donors under visible light irradiation. Water splitting has been extensively studied as artificial photosynthesis to convert solar energy to chemical energy. 110Metal sulfide photocatalysts with relatively narrow band gaps are a promising material group for harvesting solar energy efficiently.1,2,7 For example, (ZnS)-(CuInS 2 )-(AgInS 2 ) 11 and (CuAgZnSnS 4 )- (ZnS) 12 solid solutions and CuGa 2 In 3 S 8 13 are efficient photocatalysts for H 2 evolution utilizing the light of up to 700 nm. However, sacrificial electron donors are indispensable for producing H 2 steadily from water because of suppressing photocorrosion. Photoelectrochemical cells and Zscheme photocatalysts are suitable systems to achieve solar water splitting using such photocorrosive metal sulfide photocatalysts. Recently, we have successfully demonstrated solar water splitting using photoelectrochemical systems composed of a metal sulfide photocathode and a BiVO 4 photoanode. 14,15Powdered Z-scheme systems for solar water splitting were also fabricated upon combining metal sulfides as a H 2 -evolving photocatalyst with metal oxides as an O 2 -evolving photocatalyst and an electron mediator such as Co complexes 16 as an ionic electron mediator and a reduced graphene oxide 17,18 as a solidstate electron mediator. Thus, exploring new metal sulfide photocatalysts for H 2 evolution is still an important research topic to expand a solar water splitting system.To expand the kinds of crystal structures and constituent elements of metal sulfide photocatalysts, we focused on d 0 metal sulfides for Cu 3 MS 4 (M = V, Nb, and Ta) 19 with a sulvanite structure consisting of edge-and corner-shared MS 4 and CuS 4 tetrahedra, and BaLaCuS 3 20 with a one-dimensionally anisotropic structure consisting of corner-shared CuS 4 tetrahedra and edge-shared LaS 6 octahedra chains along the b-axis. Formations of solid solutions and substitution of elements are useful strategies for improvement of photocatalysts.1,2 Photocatalytic activity is determined with the balance of factors, such as the amount of photon absorption and driving forces for reduction and oxidation, depending on the band structure. In line with this strategy, we also focused on a (ZnS) 0.9 -(CuCl) 0.1 solid solution and ZnGa x In 2¹x S 4 with a layered structure in which In sites in ZnIn 2 S 4 21 were partially substituted with Ga, as candidates of a new metal sulfide photocatalyst. MnGaInS 4 also possesses a similar crystal structure to ZnIn 2 S 4 and interestingly contains M...

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“…For x < 1/4, both bonds become shorter and d ( M – X ) < d (Cu– X ). Recently, calculated electronic structures of the Cu 3 M S 4 ( M = V, Nb, Ta) have shown that these compounds are semiconductors with an indirect bandgap 2…”

Section: Introductionmentioning

confidence: 99%

Carbon Nitride in Energy Conversion and Storage: Recent Advances and Future Prospects

2015

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With the explosive growth of energy consumption, the exploration of highly efficient energy conversion and storage devices becomes increasingly important. Fuel cells, supercapacitors, and lithium-ion batteries are among the most promising options. The innovation of these devices mainly resides in the development of high-performance electrode materials and catalysts. Graphitic carbon nitride (g-C3 N4 ), due to structural and chemical properties such as semiconductor optical properties, rich nitrogen content, and tunable porous structure, has drawn considerable attention and shown great potential as an electrode material or catalyst in energy conversion and storage devices. This review covers recent progress in g-C3 N4 -containing systems for fuel cells, electrocatalytic water splitting devices, supercapacitors, and lithium-ion batteries. The corresponding catalytic mechanisms and future research directions in these areas are also discussed.

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A first-principles study of the electronic structure of the sulvanite compounds

Cited by 20 publications

References 32 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

Development of Various Metal Sulfide Photocatalysts Consisting of d⁰, d⁵, and d¹⁰ Metal Ions for Sacrificial H₂ Evolution under Visible Light Irradiation

Carbon Nitride in Energy Conversion and Storage: Recent Advances and Future Prospects

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A first-principles study of the electronic structure of the sulvanite compounds

Cited by 20 publications

References 32 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

Development of Various Metal Sulfide Photocatalysts Consisting of d0, d5, and d10 Metal Ions for Sacrificial H2 Evolution under Visible Light Irradiation

Carbon Nitride in Energy Conversion and Storage: Recent Advances and Future Prospects

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Development of Various Metal Sulfide Photocatalysts Consisting of d⁰, d⁵, and d¹⁰ Metal Ions for Sacrificial H₂ Evolution under Visible Light Irradiation