Cu 3 TaSe 4 and Cu 3 NbSe 4 : X-ray diffraction, differential thermal analysis, optical absorption and Raman scattering

Grima‐Gallardo, P.; Salas, Menjamín; Contreras, O.; Power, Ch.; Quintero, M.; Cabrera, Humberto; Zumeta-Dubé, Inti; Rodríguez, Alejandro; Aitken, Jennifer A.; Brämer‐Escamilla, Werner

doi:10.1016/j.jallcom.2015.10.283

Cited by 26 publications

(10 citation statements)

References 17 publications

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“…As seen in Figure 2a, indirect Tauc plotting of the reflectance data reveals a band gap of 1.42 eV, which lies in the semiconductive range. [39,40]…”

Section: Band Gapmentioning

confidence: 99%

A 3D Cu‐Naphthalene‐Phosphonate Metal–Organic Framework with Ultra‐High Electrical Conductivity

Peeples

Kober

Schmitt

et al. 2020

Adv Funct Materials

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A conductive phosphonate metal-organic framework (MOF), [{Cu(H 2 O)} (2,6-NDPA) 0.5 ] (NDPA = naphthalenediphosphonic acid), which contains a 2D inorganic building unit (IBU) comprised of a continuous edge-sharing sheet of copper phosphonate polyhedra is reported. The 2D IBUs are connected to each other via polyaromatic 2,6-NDPA's, forming a 3D pillared-layered MOF structure. This MOF, known as TUB40, has a narrow band gap of 1.42 eV, a record high average electrical conductance of 2 × 10 2 S m −1 at room temperature based on single-crystal conductivity measurements, and an electrical conductance of 142 S m −1 based on a pellet measurement. Density functional theory (DFT) calculations reveal that the conductivity is due to an excitation from the highest occupied molecular orbital on the naphthalene-building unit to the lowest unoccupied molecular orbital on the copper atoms. Temperature-dependent magnetization measurements show that the copper atoms are antiferromagnetically coupled at very low temperatures, which is also confirmed by the DFT calculations. Due to its high conductance and thermal/chemical stability, TUB40 may prove useful as an electrode material in supercapacitors.

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“…As seen in Figure 2a, indirect Tauc plotting of the reflectance data reveals a band gap of 1.42 eV, which lies in the semiconductive range. [39,40]…”

Section: Band Gapmentioning

confidence: 99%

A 3D Cu‐Naphthalene‐Phosphonate Metal–Organic Framework with Ultra‐High Electrical Conductivity

Peeples

Kober

Schmitt

et al. 2020

Adv Funct Materials

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“…Recently, copper-based chalcogenides MCu 3 X 4 have been extensively studied both theoretically and experimentally − because this family of compounds has strong potential in a broad range of applications, such as a transparent conductor and photovoltaic material. − Relatively wide bandgap, structural stability (e.g., VCu 3 Se 4 is stable up to 1014 K, NbCu 3 Se 4 up to 1206 K, and TaCu 3 Se 4 up to 1328 K), and earth-abundant and non-toxic constituent elements have brought great attention to the researcher to investigate its potential applicable properties. Some heavier compounds have intrinsically ultralow lattice thermal conductivity, such as Cs 2 PtI 6, Tl 3 VSe 4, SnSe, and Tl 2 O .…”

Section: Introductionmentioning

confidence: 99%

Outstanding Thermoelectric Performance of MCu₃X₄ (M = V, Nb, Ta; X = S, Se, Te) with Unaffected Band Degeneracy under Pressure

Haque¹

2021

ACS Appl. Energy Mater.

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Few authors reported high TE performance in MCu3X4, reaching the figure of merit (ZT) above 2 at 1000 K, from first-principles calculations neglecting electron–phonon scattering, spin-orbit coupling effect (SOC), and energy-dependent carrier lifetime. Here, thermoelectric transport properties of MCu3X4 are reinvestigated through considering these parameters, and significant discrepancies are found. The ZT of p-type TaCu3Te4 can reach ∼3 at 1000 K among these compounds due to its low lattice thermal conductivity (κl) (0.38 W m–1 K–1). The presence of heavier elements Ta and Te, high anharmonicity, low group velocity, and Debye temperature are responsible for the low lattice thermal conductivity of TaCu3Te4. Interestingly, the value of κl is reduced to 0.17 W m–1 K–1 through 1 GPa pressure, which causes phonon softening and strengthens the acoustic and optical phonon interactions, while the power factor is slightly improved due to bandgap reduction and unaffected band degeneracy, leading to an extraordinary ZT = 5.368 at 1000 K. Although the substitution of Se causes a slight reduction of κl to ∼0.3 W m–1 K–1, the power factor is reduced significantly due to the dramatic reduction of band degeneracy and DOS near the Fermi level, which leads to lower the Seebeck coefficient largely and increase electrical conductivity slightly.

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“…Of the available measurements, Cu 3 VS 4 has the smallest of the experimental band gaps at 1.3-1.55 eV [4,11,25], while Cu 3 TaS 4 has the largest at 2.70-2.83 [7,11]. The other experimental values are 2.50-2.60, 2.14-2.20, and 2.35-2.43 eV for Cu 3 NbS 4 [11,34], Cu 3 NbSe 4 [34,53], and Cu 3 TaSe 4 [7,10,53], respectively. From these measurements, the band gaps are seen to vary by enlarging the ionic radius of the chalcogen (transition metal) ion, as predicted by computational studies.…”

Section: Electronic Structure and Properties Of Sulvanitesmentioning

confidence: 96%

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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Cu 3 TaSe 4 and Cu 3 NbSe 4 : X-ray diffraction, differential thermal analysis, optical absorption and Raman scattering

Cited by 26 publications

References 17 publications

A 3D Cu‐Naphthalene‐Phosphonate Metal–Organic Framework with Ultra‐High Electrical Conductivity

A 3D Cu‐Naphthalene‐Phosphonate Metal–Organic Framework with Ultra‐High Electrical Conductivity

Outstanding Thermoelectric Performance of MCu₃X₄ (M = V, Nb, Ta; X = S, Se, Te) with Unaffected Band Degeneracy under Pressure

Sulvanites: The Promise at the Nanoscale

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Cu 3 TaSe 4 and Cu 3 NbSe 4 : X-ray diffraction, differential thermal analysis, optical absorption and Raman scattering

Cited by 26 publications

References 17 publications

A 3D Cu‐Naphthalene‐Phosphonate Metal–Organic Framework with Ultra‐High Electrical Conductivity

A 3D Cu‐Naphthalene‐Phosphonate Metal–Organic Framework with Ultra‐High Electrical Conductivity

Outstanding Thermoelectric Performance of MCu3X4 (M = V, Nb, Ta; X = S, Se, Te) with Unaffected Band Degeneracy under Pressure

Sulvanites: The Promise at the Nanoscale

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Resources

About

Outstanding Thermoelectric Performance of MCu₃X₄ (M = V, Nb, Ta; X = S, Se, Te) with Unaffected Band Degeneracy under Pressure