title: 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.
authors.affiliation: Center for Computational Materials, Institute of Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA. godotalgorithm@gmail.com
authors.forename: Jonathan E
authors.initials: JE
authors.lastname: Moussa
authors.forename: Noa
authors.initials: N
authors.lastname: Marom
authors.forename: Na
authors.initials: N
authors.lastname: Sai
authors.forename: James R
authors.initials: JR
authors.lastname: Chelikowsky