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Two-dimensional Ca4N2 as a one-dimensional electride [Ca4N2]2+•2e− with ultrahigh conductance

Abstract

Electrides possess high electrical conductance and reactive activity and are promising for novel applications in electronics and catalysis. Here, we predict a new thermodynamically and kinetically stable two-dimensional (2D) Ca$_{4}$N$_{2}$ using first-principles density functional theory (DFT) calculations. 2D Ca$_{4}$N$_{2}$ can serve as a one-dimensional (1D) electride [Ca$_{4}$N$_{2}$]$^{2+}$$\cdot$2e$^{-}$ with anionic electrons confined in the surface channels. In particular, we demonstrate that 2D Ca$_{4}$N$_{2}$ possesses high Fermi velocity (0.42 $\times$ 10$^{6}$ m$\cdot$s$^{-1}$), electron effective Fermi mass (1.02 m$_{e}$), ultrahigh charge density (1.14 $\times$ 10$^{15}$ cm$^{-2}$), and high carrier mobility (215 and 5.29 $\times$ 10$^6$ cm$^{2}$$\cdot$V$^{-1}$$\cdot$s$^{-1}$ respectively at room temperature of 300 K and low temperature of 2 K), resulting ultrahigh conductance up to 0.039 and 966 S respectively for 300 and 2 K, compared to existing 2D materials and the best conductors (Cu and Ag). Furthermore, the first finding of 1D anionic electrons behaviour on the surface of 2D materials can be used to stimulate the design of new kind of electrides for exploring the physics of 1D and quasi-1D systems.

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Supplementary files

Article information


Submitted
22 Dec 2019
Accepted
12 Feb 2020
First published
13 Feb 2020

Nanoscale, 2020, Accepted Manuscript
Article type
Paper

Two-dimensional Ca4N2 as a one-dimensional electride [Ca4N2]2+•2e− with ultrahigh conductance

X. Liu, Z. Ding, J. Liu, W. Hu and J. Yang, Nanoscale, 2020, Accepted Manuscript , DOI: 10.1039/C9NR10765G

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