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

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.

6 pages, 3 figures, accepted to Physical Review Letters

References in corpus (3)

• Density-based mixing parameter for hybrid functionals
• Hole Localization in Molecular Crystals From Hybrid Density Functional Theory
• Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)

Cited by in corpus (1)

• Improving the doping efficiency of Al in 4H-SiC by co-doping group-IVB elements