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Tunable ionic and electronic conduction of lithium nitride via phosphorus and arsenic substitution : a first-principles study

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Tunable ionic and electronic conduction of lithium nitride via phosphorus and arsenic substitution : a first-principles study

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dc.contributor.author Wu, Shunnian
dc.contributor.author Neo, Su San
dc.contributor.author Dong, Zhili
dc.contributor.author Boey, Freddy Yin Chiang
dc.contributor.author Wu, Ping
dc.date.accessioned 2011-12-13T07:24:31Z
dc.date.available 2011-12-13T07:24:31Z
dc.date.copyright 2010
dc.date.issued 2011-12-13
dc.identifier.citation Wu, S., Neo, S. S., Dong, Z., Boey, F. Y. C., & Wu, P. (2010). Tunable Ionic and Electronic Conduction of Lithium Nitride via Phosphorus and Arsenic Substitution: A First-Principles Study. The Journal of Physical Chemistry C, 114 (39), 16706–16709.
dc.identifier.uri http://hdl.handle.net/10220/7396
dc.description.abstract We investigated the electronic structure and transport properties of phosphorus- and arsenic-substituted Li3N using first-principles methods. It is found that both P and As partial substitution reduce Li vacancy formation energy, without appreciable alteration of energy band gap, indicating an improvement in ionic conduction. But a full substitution of P and As results in variation of crystal structure from the space group P6/mmm to P63/mmc, and the energy band gaps of Li3P and Li3As are reduced to 0.72 and 0.65 eV, respectively, in comparison with 1.14 eV of Li3N. A full substitution also brings about an increase of Li vacancy formation energies, suggesting degradation in ionic conduction. Our calculations suggest that it would be viable to achieve balanced electronic and ionic conduction of Li3N by controlled P and As partial substitution.
dc.language.iso en
dc.relation.ispartofseries Journal of physical chemstry C
dc.rights © 2010 American Chemical Society
dc.subject DRNTU::Engineering::Materials::Energy materials.
dc.title Tunable ionic and electronic conduction of lithium nitride via phosphorus and arsenic substitution : a first-principles study
dc.type Journal Article
dc.contributor.school School of Materials Science and Engineering
dc.identifier.doi http://dx.doi.org/10.1021/jp1045047

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