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Issue 22, 2013
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Electron excess in alkaline earth sub-nitrides: 2D electron gas or 3D electride?

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Abstract

Alkaline earth sub-nitrides were synthesised more than five decades ago, but their potential for high-performance electronics was only recently demonstrated [Lee et al., Nature, 2013]. Based on the formal valence of the elements, there is an intrinsic excess of electrons, which is unusual for a chemically stable compound. We report an electrostatic and electronic analysis of Ca2N, Sr2N and Ba2N, which reveals a highly anisotropic electronic band structure, with a subtle balance between localisation and delocalisation of excess electrons in between positively charged planes of [M2N]+. A deep potential well is found at empty crystallographic positions, which are occupied by anions in the structurally analogous ternary nitrides. A greater degree of delocalisation (conductivity) is predicted for heavier metals.

Graphical abstract: Electron excess in alkaline earth sub-nitrides: 2D electron gas or 3D electride?

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Publication details

The article was received on 14 Apr 2013, accepted on 29 Apr 2013 and first published on 02 May 2013


Article type: Communication
DOI: 10.1039/C3TC30690A
Citation: J. Mater. Chem. C, 2013,1, 3525-3528
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    Electron excess in alkaline earth sub-nitrides: 2D electron gas or 3D electride?

    A. Walsh and D. O. Scanlon, J. Mater. Chem. C, 2013, 1, 3525
    DOI: 10.1039/C3TC30690A

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