Synthesis and crystal structure of 2H – CuAlO<sub>2</sub>

Köhler, Berthold; Jansen, Martin

doi:10.1524/zkri.1983.165.1-4.313

Cited by 22 publications

(9 citation statements)

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“…The lattice parameters a and c are about 2.8813 and 17.1006Ǻ for 3R-CuAlO 2 , 2.8809 and 11.4023Ǻ for 2H-CuAlO 2 , respectively, which are consistent with the experimental data of 3R-CuAlO 2 [15,21,22] and 2H-CuAlO 2 [21,33] and other theoretical results of 3R-CuAlO 2 [9,18,21,28] and 2H-CuAlO 2 [18,21]. We can see that the selection of the plane-wave ultrasoft pseudopotential is reasonable.…”

Section: Resultssupporting

confidence: 86%

Density functional theory study of 3R– and 2H–CuAlO2 in tensile stress

Liu

Gao

et al. 2011

Physics Letters A

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Section: Resultssupporting

confidence: 86%

Density functional theory study of 3R– and 2H–CuAlO2 in tensile stress

Liu

Gao

et al. 2011

Physics Letters A

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“…Depending on the stacking sequence of these motifs, delafossite CuMO 2 exhibits two polymorphs: the rhombohedral 3R structure (space group: R 3̅ m ) and the hexagonal 2H structure (space group: P 6 3 / mmc ). In previous studies, delafossite ABO 2 compounds with 3R and 2H structures have been prepared, and most of the prepared compounds were found to have the 3R structure . Moreover, these two polymorphs have similar electronic structures. ,, Therefore, we used only the 3R structure as the research object in this work.…”

Section: Results and Discussionmentioning

confidence: 99%

High-Throughput Screening Delafossite CuMO₂ (M = IIIA, 3d, 4d, 5d, and RE) Optoelectronic Functional Materials Based on First-Principles Calculations

2019

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To design and develop high-performance optoelectronic functional materials, the crystal structures and compositions should be fully considered. Copper-based chalcogenides as the core materials of optoelectronic applications have unique advantages and have attracted increasing attention. Among many copper (Cu)-based chalcogenides, ternary compounds of CuMO 2 with delafossite structures have been used as promising candidates in many optoelectronic fields. However, there is not a comprehensive understanding of the variations of the intrinsic nature of delafossite CuMO 2 compounds because of M 3+ -ion substitution. To solve these issues, CuMO 2 (M = IIIA, 3d, 4d, 5d, and RE elements, a total number of 49) compounds are systematically analyzed by density functional theory based on a highthroughput computational platform. In the quasi-two-dimensional layered superlattice structure of the delafossite CuMO 2 compound, the transport behavior of photogenerated carriers is affected mainly by the Cu hexagonal closed plane. The [CuO 2 ] dumbbell structure and [MO 6 ] octahedra mainly determine the generation of carriers excited by incident photons. The [CuM 3 O] tetrahedra that connect the other motifs mainly affect the behaviors between the generation and transport of photogenerated carriers. Furthermore, the heteroatomic interactions in the [CuM 3 O] tetrahedra are the decisive factors for the band gap values of delafossite CuMO 2 compounds, which can be quantitatively described by the physical properties of the M component and can accurately predict the band gap value. Finally, these 49 delafossite CuMO 2 compounds are classified and screened for the potential optoelectronic applications according to requirements and screening criteria of the band gap values for different optoelectronic functional applications. These calculated results will contribute to the further development of novel Cu-based optoelectronic functional materials and provide scientific support and theoretical guidance for subsequent related research.

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“…The 2H variant has a hexagonal structure (space group Pô^/mmc) with AABB stacking of the oxygen layers. Some ABOj compounds are known to crystallize both in the 3R and 2H structures (2)(3)(4)(5)(6)(7)(8).…”

Section: Introductionmentioning

confidence: 99%

Preparation of Trigonal and Hexagonal Cuprous Chromite and Phase Transition Study Based on Single Crystal Structure Data

Crottaz

Kübel

Schmid

1996

Journal of Solid State Chemistry

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Single crystals of trigonal SR-CuCrO; were grown by a flux décomposition method. A new metastable hexagonal phase of 2H-CuCr02 was prepared by quenching the trigonal crystals from 1100°C to room température. A model of the atom shifts occurring during the 3R-2H structural phase transition is presented. During the transformation parts of the layered structure do not change. In other régions atom displacements up to 1.72(1) Â occur. The phase transition unités a first-coordination reconstructive transformation and a second-coordination distortional transformation.

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Synthesis and crystal structure of 2H – CuAlO₂

Cited by 22 publications

References 1 publication

Density functional theory study of 3R– and 2H–CuAlO2 in tensile stress

Density functional theory study of 3R– and 2H–CuAlO2 in tensile stress

High-Throughput Screening Delafossite CuMO₂ (M = IIIA, 3d, 4d, 5d, and RE) Optoelectronic Functional Materials Based on First-Principles Calculations

Preparation of Trigonal and Hexagonal Cuprous Chromite and Phase Transition Study Based on Single Crystal Structure Data

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Synthesis and crystal structure of 2H – CuAlO2

Cited by 22 publications

References 1 publication

Density functional theory study of 3R– and 2H–CuAlO2 in tensile stress

Density functional theory study of 3R– and 2H–CuAlO2 in tensile stress

High-Throughput Screening Delafossite CuMO2 (M = IIIA, 3d, 4d, 5d, and RE) Optoelectronic Functional Materials Based on First-Principles Calculations

Preparation of Trigonal and Hexagonal Cuprous Chromite and Phase Transition Study Based on Single Crystal Structure Data

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Synthesis and crystal structure of 2H – CuAlO₂

High-Throughput Screening Delafossite CuMO₂ (M = IIIA, 3d, 4d, 5d, and RE) Optoelectronic Functional Materials Based on First-Principles Calculations