Electron excess in alkaline earth sub-nitrides: 2D electron gas or 3D electride?
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Published version
Author(s)
Walsh, A
Scanlon, DO
Type
Journal Article
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.
Date Issued
2013-05-02
Date Acceptance
2013-04-29
Citation
Journal of Materials Chemistry C, 2013, 1 (22), pp.3525-3528
ISSN
2050-7534
Publisher
Royal Society of Chemistry
Start Page
3525
End Page
3528
Journal / Book Title
Journal of Materials Chemistry C
Volume
1
Issue
22
Copyright Statement
© 2013 Royal Society of Chemistry. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. (https://creativecommons.org/licenses/by-nc/3.0/)
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000319009100002&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Technology
Physical Sciences
Materials Science, Multidisciplinary
Physics, Applied
Materials Science
Physics
DICALCIUM NITRIDE
CRYSTAL-STRUCTURE
SURFACE
CA2N
MOLECULES
Publication Status
Published