Electronic, Dielectric and Plasmonic Properties of Two-Dimensional Electride Materials X2N (X=Ca, Sr): A First-Principles Study

Guan, Shaokang; Yang, Shengyuan A.; Zhu, Liyan; Hu, Junping; Yao, Yugui

doi:10.1038/srep12285

Cited by 83 publications

(78 citation statements)

References 56 publications

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“…The calculated in-plane lattice constants and layer thickness of Ca 2 N monolayer are 3.566 and 2.515 Å, respectively. These values are very close to the experimental values of the corresponding bulk structure (3.66 and 2.51 Å) and the other calculation results of the monolayer Ca 2 N (3.562 and 2.516 Å) [21,22,23,24,25,26]. Based on the optimized structure, two sheets of Ca 2 N monolayer were placed to slide against each other along two high symmetrical paths to model the friction process, as shown in Figure 1.…”

Section: Resultssupporting

confidence: 90%

“…Recent studies reported a new type of 2D-layered material of dicalcium nitride (Ca 2 N), which has a hexagonal layered structure in the Rtrue3¯m space group with high c/a ratio, where a and c are in-plane and out-of-plane unit cell dimensions, respectively [21,22,23,24,25,26]. The layered unit (Ca-N-Ca) is closely packed, and adjacent units have a large separation of about 4 Å (Figure 1a).…”

Section: Introductionmentioning

confidence: 99%

“…They found that the in-plane stiffness is sufficient to support a Ca 2 N monolayer and thus proposed the possibility of obtaining a Ca 2 N monolayer via mechanical exfoliation [24]. Zhao et al and Guan et al further investigated the electronic and phononic structures of monolayer and few-layer Ca 2 N, respectively [25,26]. They confirmed that the monolayer and few-layer Ca 2 N samples are stable and have great potential in nanotechnology.…”

Section: Introductionmentioning

confidence: 99%

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Ultralow Interlayer Friction of Layered Electride Ca2N: A Potential Two-Dimensional Solid Lubricant Material

et al. 2018

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Dispersion-corrected density functional theory (DFT) calculations reveal that the layered electride of dicalcium nitride (Ca2N) exhibits stronger interlayer binding interactions but lower interlayer friction behavior than that of traditional layered lubricants weakly bonded by van der Waals (vdW) interactions, such as graphite, h-BN, and MoS2. These results are attributed to the two-dimensional (2D) homogeneous conduction electrons distribution in the middle of the interlayer space of Ca2N, which yields a smooth sliding barrier and hence ultralow friction behavior. The interesting results obtained in this study have not only broadened the scope of 2D solid lubricants but also enriched the physical understanding of ultralow friction mechanism for 2D systems.

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Section: Resultssupporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Ultralow Interlayer Friction of Layered Electride Ca2N: A Potential Two-Dimensional Solid Lubricant Material

et al. 2018

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“…Remarkably, the excess electrons from counting oxidation numbers were confined in the space between the [Ca 2 N] + layers, forming dense twodimensional (2D) electron layer, 6,21 promising for electron dopant, [22][23][24][25][26] batteries, 27,28 and plasmonic device applications. [29][30][31] Meanwhile, monolayer Ca 2 N preserving its unique two-dimensional electron layers in interstitial space was predicted to be stable theoretically and subsequently was grown experimentally. 32,33 This proves the possibility of exfoliation of layered electrides into advanced 2D materials, appealing for applications such as nanoelectronics.…”

Section: Introductionmentioning

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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“…A well‐encapsulated intrinsic 2DEG‐FS state based on 2D electride is expected to play an important role in low‐dimensional electronics by realizing nuclear scattering‐free transport. Furthermore, few‐layer 2D electrides, such as Ca 2 N and Sr 2 N, were also suggested to have great potential for plasmonic devices, whose surface‐plasmon‐mode wavelength was found to be significantly shorter than that of conventional noble metal materials …”

Section: Theoretical Designmentioning

confidence: 99%

Electride: from computational characterization to theoretical design

Zhao

Kan

2016

WIREs Comput Mol Sci

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Electrides are a class of materials in which anionic electrons are spatially separated from the positively charged crystalline framework. With such a unique structure, electrides show great potential in various applications, such as superconductivity, electronics, and catalysis. A number of organic and inorganic electrides have been successfully synthesized in experiment, and their novel electronic structures are studied both computationally and experimentally. Computational characterization can provide information which is difficult to be obtained from experiment. In electronic structure calculations, charge density, noncovalent interaction (NCI) index, electron localization function (ELF), and electrostatic potential (ESP) can be analyzed to identify anionic electrons in confined space. On the other hand, theoretical studies can also be used to design new electrides, such as in a recent instance of two-dimensional (2D) electride screening. Alternatively, new applications and novel electron systems based on electrides can be explored theoretically. As an example, based on Ca 2 N electride, an intrinsic 2D electron gas system in free space (2DEG-FS) has been proposed. With the aid of computational characterization and theoretical design, electride study will continue to be an important field in materials science.

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Electronic, Dielectric and Plasmonic Properties of Two-Dimensional Electride Materials X2N (X=Ca, Sr): A First-Principles Study

Cited by 83 publications

References 56 publications

Ultralow Interlayer Friction of Layered Electride Ca2N: A Potential Two-Dimensional Solid Lubricant Material

Ultralow Interlayer Friction of Layered Electride Ca2N: A Potential Two-Dimensional Solid Lubricant Material

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

Electride: from computational characterization to theoretical design

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