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dc.contributor.authorWu, Shunnianen
dc.contributor.authorDong, Zhilien
dc.contributor.authorWu, Pingen
dc.contributor.authorBoey, Freddy Yin Chiangen
dc.identifier.citationWu, S., Dong, Z., Wu, P., & Boey, F. Y. C. (2011). Effect of transition metal (M = Co, Ni, Cu) substitution on electronic structure and vacancy formation of Li3N. Journal of Materials Chemistry, 21(1), 165-170.en
dc.description.abstractWe carried out first principles calculations to investigate the effect of transition metal (M = Co, Ni, Cu) substitution on electronic structure and vacancy formation of Li3N in this study. Transition metals are shown to selectively substitute interplanar Li(1) atoms. Both Co and Ni substitution remarkably reduces the energy band gap to 0.55 eV in comparison with 1.13 eV of Li3N, while Cu substitution insignificantly decreases the energy band gap by 0.07 eV. Covalent bonding between transition metal atom and the coordinated N, which is manifested both visually by the contour plots of valence charge density difference and numerically by bond length variation, results in the formation of Li3−x−yMxyN with y dependent on the covalency and concentration of transition metal. Ni substitution significantly reduces VLi(2) formation energy, which suggests greatly increased Li vacancy concentration for improved Li ionic mobility and conduction. Therefore, controlling the energy band gap and vacancy concentration by transition metal substitution provides a viable approach to tailor Li3N for variable applications in rechargeable lithium ion batteries.en
dc.relation.ispartofseriesJournal of materials chemistryen
dc.rights© 2011 The Royal Society of Chemistry. This is the author created version of a work that has been peer reviewed and accepted for publication by Journal of Materials Chemistry, The Royal Society of Chemistry. It incorporates referee’s comments but changes resulting from the publishing process, such as copyediting, structural formatting, may not be reflected in this document. The published version is available at: [ ].en
dc.subjectDRNTU::Engineering::Materials::Metallic materialsen
dc.titleEffect of transition metal (M = Co, Ni, Cu) substitution on electronic structure and vacancy formation of Li3Nen
dc.typeJournal Articleen
dc.contributor.schoolSchool of Materials Science & Engineeringen
dc.description.versionAccepted versionen
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