Theoretical study on the structural, electronic and physical properties of layered alkaline-earth-group-4 transition-metal nitrides AEMN<sub>2</sub>

Orisakwe, Esther; Fontaine, Bruno La; Gregory, Duncan H.; Gautier, Régis; Halet, J.‐F.

doi:10.1039/c4ra05395h

Cited by 16 publications

(20 citation statements)

References 36 publications

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“…68 Regarding to the K 2 CoO 3 phase, the existence of rich K + and O 2À ions in the crystal lattice might build a strong steric and electrostatic hindrance for the adsorption of the reactants (OH À ) on the Co species. 69 Thus the K 2 CoO 3 phase alone is unlikely to be active for the electrocatalytic OER. Nevertheless, as one of the components in the Co-Fe-O catalysts, the K 2 CoO 3 phase might have the chance to contribute to the OER process by providing a good electron conductivity that stems from its high Co valence and semi-metallic properties of such kinds of materials.…”

Section: Electrocatalytic Performance Toward Oermentioning

confidence: 99%

Construction of Single-Crystalline Prussian Blue Analog Hollow Nanostructures with Tailorable Topologies

Nai

Zhang

Lou

2018

Chem

175

111

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Engineering complex nanostructures, particularly topologically intricate architectures, represents an appealing challenge for chemists and material scientists because such structures often manifest unique properties. Here, we demonstrate the versatility of a self-templated epitaxial growth strategy for construction of single-crystalline hollow nanostructured Prussian blue analogs (PBAs). Specifically, this strategy enables a controllable synthesis of Co-Fe PBA cages, frames, and boxes with diverse geometries by tuning their growth kinetics and thus expands the richness of their topological complexity. As an attempt, the topologies of these structures are identified and discussed. After thermal treatment, the corresponding oxide derivatives with preserved structures exhibit enhanced electrocatalytic activity for the oxygen evolution reaction in alkaline medium, where the frame structures demonstrate the best catalytic performance. Our work may further advance the topology in chemistry and materials science for realizing not only the geometries of the nanostructures but also their topology-dependent catalytic properties.

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Section: Electrocatalytic Performance Toward Oermentioning

confidence: 99%

Construction of Single-Crystalline Prussian Blue Analog Hollow Nanostructures with Tailorable Topologies

Nai

Zhang

Lou

2018

Chem

175

111

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“…11 On the other hand, introduction of electropositive low-valence alkaline earth (AE) cations, such as Mg 2+ , could move transition metals into higher oxidation states, closing the d-shell and inducing semiconducting behavior. 12 Even though computational studies suggest that many such rocksalt derivatives can be formed, 13,14 only a few of these compounds (e.g. SrZrN2, SrHfN2) have been synthesized, and reports of thin-film synthesis and functional properties are currently lacking.…”

mentioning

confidence: 99%

“…the TMs (0.75-0.85 Å) 13,21 , the prevalence of cation disorder in closed-shell oxide rocksalts 22 , and the similar formation energy of structures with different local motifs (Table S1).…”

mentioning

confidence: 99%

Ternary nitride semiconductors in the rocksalt crystal structure

Bauers

Holder

Sun

et al. 2019

Proc. Natl. Acad. Sci. U.S.A.

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Inorganic nitrides with wurtzite crystal structures are well-known semiconductors used in optoelectronic devices. In contrast, rocksalt-based nitrides are known for their metallic and refractory properties. Breaking this dichotomy, here we report on ternary nitride semiconductors with rocksalt crystal structures, remarkable optoelectronic properties, and the general chemical formula MgxTM1-xN (TM=Ti, Zr, Hf, Nb). These compounds form over a broad metal composition range and our experiments show that Mg-rich compositions are nondegenerate semiconductors with visible-range optical absorption onsets (1.8-2.1 eV). Lattice parameters are compatible with growth on a variety of substrates, and epitaxially grown MgZrN2 exhibits remarkable electron mobilities approaching 100 cm 2 V -1 s -1 . Ab initio calculations reveal that these compounds have disorder-tunable optical properties, large dielectric constants and low carrier effective masses that are insensitive to disorder. Overall, these experimental and theoretical results highlight MgG-3TMNG-2 rocksalts as a new class of semiconductor materials with promising properties for optoelectronic applications.

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“…The calculated minimum lattice thermal conductivities in SrTiO 3 and AMN 2 using the bulk moduli obtained by DFT calculations [16,63] The minimum lattice thermal conductivity indicates the lowest value achievable when the phonon mean free path is minimal.…”

Section: Resultsmentioning

confidence: 99%

“…Layered compounds, such as layered cobalt oxides (Na x CoO 2 , Ca 3 Co 4 O 9 ), [3,[6][7][8] layered chalcogenides (CsBi 4 Te 6 , BiCuSeO etc), [9,10] and misfit layered compounds [3,6] are a promising group of materials for high-efficiency thermoelectric conversion. [13][14][15][16][17] As yet, the number of known AMN 2 compounds is small in compari-son with layered complex metal oxides and chalcogenides. [11,12] In the group of complex metal nitrides represented by AMN 2 , diverse types of layered compounds have been reported.…”

Section: Introductionmentioning

confidence: 99%

Origin of Projected Excellent Thermoelectric Transport Properties in d⁰‐Electron AMN₂ (A = Sr or Ba; M = Ti, Zr, Hf) Layered Complex Metal Nitrides

Ohkubo

Mori

2015

Eur J Inorg Chem

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Layered materials have several properties that make them suitable as high-performance thermoelectric materials. In this study, we elucidated the potential of d 0 -electron layered complex metal nitrides, AMN 2 (A = Sr or Ba; M = Ti, Zr, Hf), with KCoO 2 -type and α-NaFeO 2 -type crystal structures. The detailed electronic structures and electronic transport coefficients for AMN 2 compounds were calculated by using density-functional theory and Boltzmann theory, respectively. The KCoO 2 -type AMN 2 compounds show highly anisotropic3715 thermoelectric properties. The effective masses at the lowest conduction bands in both KCoO 2 -type and α-NaFeO 2 -type AMN 2 compounds were significantly smaller than that in three-dimensional perovskite SrTiO 3 , a well-known compound with good thermoelectric properties. The results suggest that the excellent thermoelectric transport properties arise from appropriate electronic structures and small effective masses in AMN 2 layered complex metal nitrides. AMN 2 may be much larger. The values of E g in d 0 -electron KCoO 2 -type AMN 2 are 1.5-1.7 eV, which are larger than those of 1.2-1.3 eV in d 0 -electron α-NaFeO 2 -type AMN 2 . As shown in Figure 1, the transition-metal ions in the M-Eur.

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Theoretical study on the structural, electronic and physical properties of layered alkaline-earth-group-4 transition-metal nitrides AEMN₂

Abstract: Thermodynamic, structural, and electronic properties of the layered ternary nitrides AEMN2 (AE = alkaline-earth; M = group 4 transition metal) both with the KCoO2 and α-NaFeO2 structure-types are examined within density-functional theory.

Cited by 16 publications

References 36 publications

Construction of Single-Crystalline Prussian Blue Analog Hollow Nanostructures with Tailorable Topologies

Construction of Single-Crystalline Prussian Blue Analog Hollow Nanostructures with Tailorable Topologies

Ternary nitride semiconductors in the rocksalt crystal structure

Origin of Projected Excellent Thermoelectric Transport Properties in d⁰‐Electron AMN₂ (A = Sr or Ba; M = Ti, Zr, Hf) Layered Complex Metal Nitrides

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Theoretical study on the structural, electronic and physical properties of layered alkaline-earth-group-4 transition-metal nitrides AEMN2

Abstract: Thermodynamic, structural, and electronic properties of the layered ternary nitrides AEMN2 (AE = alkaline-earth; M = group 4 transition metal) both with the KCoO2 and α-NaFeO2 structure-types are examined within density-functional theory.

Cited by 16 publications

References 36 publications

Construction of Single-Crystalline Prussian Blue Analog Hollow Nanostructures with Tailorable Topologies

Construction of Single-Crystalline Prussian Blue Analog Hollow Nanostructures with Tailorable Topologies

Ternary nitride semiconductors in the rocksalt crystal structure

Origin of Projected Excellent Thermoelectric Transport Properties in d0‐Electron AMN2 (A = Sr or Ba; M = Ti, Zr, Hf) Layered Complex Metal Nitrides

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Theoretical study on the structural, electronic and physical properties of layered alkaline-earth-group-4 transition-metal nitrides AEMN₂

Origin of Projected Excellent Thermoelectric Transport Properties in d⁰‐Electron AMN₂ (A = Sr or Ba; M = Ti, Zr, Hf) Layered Complex Metal Nitrides