Syntheses, crystal structures, and band gaps of Cs2Cd3Te4 and Rb2Cd3Te4

Narducci, Amy A.; Ibers, James A.

doi:10.1016/s0925-8388(00)00795-7

Cited by 29 publications

(27 citation statements)

References 28 publications

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“…However, previous work shows that obtaining phase pure Zn(GaTe 2 ) 2 44 , is challenging, LiInTe 2 oxidizes in air 45 , and GaTeCl and InTeBr are hygroscopic 46 . Notably, the layered ternary Cs 2 Cd 3 Te 4 47 and CsLaCdTe 3 48 exhibit bandgaps 2.3 eV and 2.4 eV, which are much larger than that of the 1.5 V of the well-known CdTe 49 .…”

Section: Resultsmentioning

confidence: 95%

Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery

et al. 2019

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The photocatalytic conversion of the greenhouse gas CO2 to chemical fuels such as hydrocarbons and alcohols continues to be a promising technology for renewable generation of energy. Major advancements have been made in improving the efficiencies and product selectiveness of currently known CO2 reduction electrocatalysts, nonetheless, materials discovery is needed to enable economically viable, industrial-scale CO2 reduction. We report here the largest CO2 photocathode search to date, starting with 68860 candidate materials, using a rational first-principles computation-based screening strategy to evaluate synthesizability, corrosion resistance, visible-light absorption, and compatibility of the electronic structure with fuel synthesis. The results confirm the observation of the literature that few materials meet the stringent CO2 photocathode requirements, with only 52 materials meeting all requirements. The results are well validated with respect to the literature, with 9 of these materials having been studied for CO2 reduction, and the remaining 43 materials are discoveries from our pipeline that merit further investigation.

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Section: Resultsmentioning

confidence: 95%

Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery

et al. 2019

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“…The introduction of an alkali metal or alkaline-earth metal may modify the physical properties, dimensional reduction being one example (1,2). Physical properties in closely related compounds may di!er, depending on the alkali metal or alkaline-earth metal (3,4). A number of compounds that combine these two features, namely contain an f-block metal (¸n), a d-block metal (M), a chalcogen (Q"S, Se, or Te), and an alkali metal or alkaline-earth metal (A), have been synthesized recently (5}21) by the reactive #ux method (22,23).…”

Section: Introductionmentioning

confidence: 99%

Syntheses and Structures of the Quaternary Copper Tellurides K3Ln4Cu5Te10 (Ln=Sm, Gd, Er), Rb3Ln4Cu5Te10 (Ln=Nd, Gd), and Cs3Gd4Cu5Te10

Huang

Ibers

2001

Journal of Solid State Chemistry

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“…These differences arise from the disruption of extended, three-dimensional bonding networks found in the binary bulk phases. Many techniques have been used to reduce the dimensions of these materials in order to change electronic band gaps. − There have also been some attempts to obtain the same electronic effects by reducing the dimensionality of the structures. − Related two-dimensional ternary cadmium chalcogenides A 2 Cd 3 Q 4 (A = alkali metal) are known. ,, The band gaps of CdQ and A 2 Cd 3 Q 4 differ, but they are both determined by the highest occupied molecular orbitals (HOMO) consisting of Cd 4d orbitals and Q p orbitals and the lowest unoccupied molecular orbitals (LUMO) consisting mainly of Cd 5s orbitals. If Cd atoms are substituted by two different kinds of transition metal atoms, such as a group 4 or 5 metal atom (M) and a group 11 or 12 metal atom (M‘), then the band gap of the material may be determined by the HOMO of mainly M‘ d and Q p orbitals and the LUMO of mainly M d orbitals.…”

Section: Introductionmentioning

confidence: 99%

New Layered Materials: Syntheses, Structures, and Optical Properties of K₂TiCu₂S₄, Rb₂TiCu₂S₄, Rb₂TiAg₂S₄, Cs₂TiAg₂S₄, and Cs₂TiCu₂Se₄

Huang

Ibers

2001

Inorg. Chem.

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The new compounds K(2)TiCu(2)S(4), Rb(2)TiCu(2)S(4), Rb(2)TiAg(2)S(4), Cs(2)TiAg(2)S(4), and Cs(2)TiCu(2)Se(4) have been synthesized by the reactions of A(2)Q(3) (A = K, Rb, Cs; Q = S, Se) with Ti, M (M = Cu or Ag), and Q at 823 K. The compounds Rb(2)TiCu(2)S(4), Cs(2)TiAg(2)S(4), and Cs(2)TiCu(2)Se(4) are isostructural. They crystallize with two formula units in space group P4(2)/mcm of the tetragonal system in cells of dimensions a = 5.6046(4) A, c = 13.154(1) A for Rb(2)TiCu(2)S(4), a =6.024(1) A, c = 13.566(4) A for Cs(2)TiAg(2)S(4), and a =5.852(2) A, c =14.234(5) A for Cs(2)TiCu(2)Se(4) at 153 K. Their structure is closely related to that of Cs(2)ZrAg(2)Te(4) and comprises [TiM(2)Q(4)(2)(-)] layers, which are separated by alkali metal atoms. The [TiM(2)Q(4)(2)(-)] layer is anti-fluorite-like with both Ti and M atoms tetrahedrally coordinated to Q atoms. Tetrahedral coordination of Ti(4+) is rare in the solid state. On the basis of unit cell and space group determinations, the compounds K(2)TiCu(2)S(4) and Rb(2)TiAg(2)S(4) are isostructural with the above compounds. The band gaps of K(2)TiCu(2)S(4), Rb(2)TiCu(2)S(4), Rb(2)TiAg(2)S(4), and Cs(2)TiAg(2)S(4) are 2.04, 2.19, 2.33, and 2.44 eV, respectively, as derived from optical measurements. From band-structure calculations, the optical absorption for an A(2)TiM(2)Q(4) compound is assigned to a transition from an M d and Q p valence band (HOMO) to a Ti 3d conduction band.

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Syntheses, crystal structures, and band gaps of Cs2Cd3Te4 and Rb2Cd3Te4

Cited by 29 publications

References 28 publications

Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery

Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery

Syntheses and Structures of the Quaternary Copper Tellurides K3Ln4Cu5Te10 (Ln=Sm, Gd, Er), Rb3Ln4Cu5Te10 (Ln=Nd, Gd), and Cs3Gd4Cu5Te10

New Layered Materials: Syntheses, Structures, and Optical Properties of K₂TiCu₂S₄, Rb₂TiCu₂S₄, Rb₂TiAg₂S₄, Cs₂TiAg₂S₄, and Cs₂TiCu₂Se₄

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Syntheses, crystal structures, and band gaps of Cs2Cd3Te4 and Rb2Cd3Te4

Cited by 29 publications

References 28 publications

Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery

Robust and synthesizable photocatalysts for CO2 reduction: a data-driven materials discovery

Syntheses and Structures of the Quaternary Copper Tellurides K3Ln4Cu5Te10 (Ln=Sm, Gd, Er), Rb3Ln4Cu5Te10 (Ln=Nd, Gd), and Cs3Gd4Cu5Te10

New Layered Materials: Syntheses, Structures, and Optical Properties of K2TiCu2S4, Rb2TiCu2S4, Rb2TiAg2S4, Cs2TiAg2S4, and Cs2TiCu2Se4

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New Layered Materials: Syntheses, Structures, and Optical Properties of K₂TiCu₂S₄, Rb₂TiCu₂S₄, Rb₂TiAg₂S₄, Cs₂TiAg₂S₄, and Cs₂TiCu₂Se₄