Electron Confinement in Channel Spaces for One-Dimensional Electride

Zhang, Yaoqing; Xiao, Zewen; Kamiya, Toshio; Hosono, Hideo

doi:10.1021/acs.jpclett.5b02283

Cited by 88 publications

(96 citation statements)

References 38 publications

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“…A similar case with even number of anionic electrons fully occupying energy bands with a band gap can be found for La 8 Sr 2 (SiO 4 ) 6 .4e -. 72 However, the overall electronic properties of these quasi-1D electrides depend on how they are connected. For the ones by sharing halogen atoms like Y 2 Cl 3 and Gd 2 Br 3 , the semiconducting behaviour is preserved with 0.69 and 0.12 eV band gap respectively (see Figure 3, Supporting Information Table S1, ,S8 and related discussions).…”

Section: Resultsmentioning

confidence: 99%

Discovery of Hidden Classes of Layered Electrides by Extensive High-Throughput Material Screening

et al. 2019

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Despite their extraordinary properties, electrides are still a relatively unexplored class of materials with only a few compounds grown experimentally. Especially for layered electrides, the current researches mainly focus on several isostructures of Ca 2 N with similar interlayer two-dimensional (2D) anionic electrons. An extensive screening for different layered electrides is still missing. Here, by screening materials with anionic electrons for the structures in Materials Project, we uncover 12 existing materials as new layered electrides. Remarkably, these layered electrides demonstrate completely different properties from Ca 2 N. For example, unusual fully spin-polarized zero-dimensional (0D) anionic electrons are shown in metal halides with MoS 2 -like structures; unique one-dimensional (1D) anionic electrons are confined within the tubes of the quasi-1D structures; a coexistence of magnetic and non-magnetic anionic electrons is found in ZrCl-like structures and a new ternary Ba 2 LiN with both 0D and 1D anionic electrons. These materials not only significantly increase the pool of experimentally synthesizable layered electrides but also are promising to be exfoliated into advanced 2D materials. ASSOCIATED CONTENT Supporting Information.This material is available free of charge via the Internet at http://pubs.acs.org." Basic structural, electronic and magnetic properties, as well as the distribution of anionic electrons of the 12 layered electrides

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Section: Resultsmentioning

confidence: 99%

Discovery of Hidden Classes of Layered Electrides by Extensive High-Throughput Material Screening

et al. 2019

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“…15,16 In recent years, Ca 2 N has been demonstrated to be an electride by electron transport measurement and since then inorganic electrides have sprung up quickly. [17][18][19][20][21] According to the dimensionality of the anionic electrons confinement, e.g., zero-dimensional (0D) cavities, one-dimensional (1D) channels and twodimensional (2D) interlayers, the electrides can be conveniently classified. A large amount of electrides with different confinement dimensionalities have been identified recently by high-throughput calculations from all known inorganic materials.…”

Section: Introductionmentioning

confidence: 99%

Prediction of Stoner-Type Magnetism in Low-Dimensional Electrides

Sui¹,

Wang

Duan³

2019

J. Phys. Chem. C

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Electrides are special ionic solids with excess cavity-trapped electrons serving as anions. Despite the extensive studies on electrides, the interplay between electrides and magnetism is not well understood due to the lack of stable magnetic electrides, particularly the lack of inorganic magnetic electrides. Here, based on the mechanism of Stonertype magnetic instability, we propose that in certain electrides the low-dimensionality can facilitate the formation of magnetic ground state because of the enhanced density of states near the Fermi level. To be specific, A 5 B 3 (A = Ca, Sr, Ba; B = As, Sb, Bi) (1D), Sr 11 Mg 2 Si 10 (0D), Ba 7 Al 10 (0D) and Ba 4 Al 5 (0D) have been identified as stable magnetic electrides with spin-polarization energies of tens to hundreds of meV per formula unit. Especially for Ba 5 As 3 , the spin-polarization energy can reach up to 220 meV. Furthermore, we demonstrate that the magnetic moment and spin density mainly derive from the interstitial anionic electrons near the Fermi level. Our work paves a way to the searching of stable magnetic electrides and further exploration of the magnetic properties and related applications in electrides.

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“…[24][25][26][27] Besides, many electrides (e.g., Li, 28 Na, 29 Mg, 30 C 31 , Na 2 He, 32 and Sr 5 P 3 33 ) have been found to reveal a generalized structure under pressure. 34 Depending on the dimensionality of the anionic electrons localizations, electrides can be classified into 0D, 1D, and 2D systems, 13,20,35,36 where the anionic electrons are either isolated or bonded with each other in the cage-like, channel-like, or layer-like voids. These interesting results suggest a geometrical way to obtain the diverse 'interstitial spaces' in a lattice that can stabilize excess electrons, which can provide a vast configuration space for computational discovery.…”

Section: Introductionmentioning

confidence: 99%

Identifying quasi-2D and 1D electrides in yttrium and scandium chlorides via geometrical identification

Wan

Xiao

et al. 2018

npj Comput Mater

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Developing and understanding electron-rich electrides offers a promising opportunity for a variety of electronic and catalytic applications. Using a geometrical identification strategy, here we identify a new class of electride material, yttrium/scandium chlorides Y(Sc) x Cl y (y:x < 2). Anionic electrons are found in the metal octahedral framework topology. The diverse electronic dimensionality of these electrides is quantified explicitly by quasi-two-dimensional (2D) electrides for [YCl] + •e − and [ScCl] + •e − and one-dimensional (1D) electrides for [Y 2 Cl 3 ] + •e − , [Sc 7 Cl 10 ] + •e − , and [Sc 5 Cl 8 ] 2+ •2e − with divalent metal elements (Sc 2+ : 3d 1 and Y 2+ : 4d 1 ). The localized anionic electrons were confined within the inner-layer spaces, rather than inter-layer spaces that are observed in A 2 B-type 2D electrides, e.g. Ca 2 N. Moreover, when hydrogen atoms are introduced into the host structures to form YClH and Y 2 Cl 3 H, the generated phases transform to conventional ionic compounds but exhibited a surprising reduction of work function, arising from the increased Fermi level energy, contrary to the conventional electrides reported so far. Y 2 Cl 3 was experimentally confirmed to be a semiconductor with a band gap of 1.14 eV. These results may help to promote the rational design and discovery of new electride materials for further technological applications.npj Computational Materials (2018) 4:77 ; https://doi.

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Electron Confinement in Channel Spaces for One-Dimensional Electride

Cited by 88 publications

References 38 publications

Discovery of Hidden Classes of Layered Electrides by Extensive High-Throughput Material Screening

Discovery of Hidden Classes of Layered Electrides by Extensive High-Throughput Material Screening

Prediction of Stoner-Type Magnetism in Low-Dimensional Electrides

Identifying quasi-2D and 1D electrides in yttrium and scandium chlorides via geometrical identification

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