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arXiv · 1205.2165

Theoretical Design of a Shallow Donor in Diamond by Lithium-Nitrogen Codoping

Jonathan E. Moussa·Noa Marom·Na Sai·James R. Chelikowsky
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Abstract

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.

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Jonathan E. Moussa, Noa Marom, Na Sai, James R. Chelikowsky. 2012-05-10. Theoretical Design of a Shallow Donor in Diamond by Lithium-Nitrogen Codoping. https://doi.org/10.1103/physrevlett.108.226404

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