Electronic structure and vacancy formation of Li3N
Boey, Freddy Yin Chiang
Date of Issue2009
School of Materials Science and Engineering
The electronic structure and vacancy formation of Li3N were studied using first principles methods. We found Li3N exhibits strong ionic character with slight covalent bonding between N and Li. The Li vacancy formation energy decreases with an increase in nitrogen partial pressure, while the N vacancy formation energy increases with increasing nitrogen partial pressure. The Li(2) site vacancy is found to have the lowest formation energy under nitrogen-rich conditions. Formation of VLi(2)− brings about delocalization of valence electrons, and reduces the band gap by 0.2 eV. These results suggest potential ways to enhance vacancy concentration in Li3N for higher ionic conductivity.
Applied physics letters
© 2009 American Institute of Physics. This paper was published in Applied Physics Letters and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The paper can be found at: [DOI: http://dx.doi.org/10.1063/1.3126449]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.