Theoretical design of a shallow donor in diamond by lithium-nitrogen codoping

We propose a new substitutional impurity complex in diamond composed of a lithium atom that is tetrahedrally coordinated by four nitrogen atoms (LiN(4)). Density functional calculations are consistent with the hydrogenic impurity model, both supporting the prediction that this complex is a shallow d...

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Bibliographic Details
Published in:Physical review letters 2012-06, Vol.108 (22), p.226404-226404, Article 226404
Main Authors: Moussa, Jonathan E, Marom, Noa, Sai, Na, Chelikowsky, James R
Format: Article
Language:English
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Summary:We propose a new substitutional impurity complex in diamond composed of a lithium atom that is tetrahedrally coordinated by four nitrogen atoms (LiN(4)). Density functional calculations are consistent with the hydrogenic impurity model, both supporting the prediction that this complex is a shallow donor with an activation energy of 0.27±0.06 eV. Three paths to the experimental realization of the LiN(4) complex in diamond are proposed and theoretically analyzed.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.108.226404