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

TL;DR

This paper presents a theoretical design for a shallow donor impurity in diamond, specifically a lithium-nitrogen complex (LiN_4), supported by density functional calculations and proposed experimental pathways.

Contribution

It introduces a novel LiN_4 impurity complex in diamond and demonstrates its potential as a shallow donor through computational analysis.

Findings

LiN_4 complex acts as a shallow donor with ~0.27 eV activation energy.

Density functional calculations support hydrogenic impurity model.

Three experimental pathways for realization are proposed and analyzed.

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.