Electronic structure and vacancy formation of Li3N
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 vacanc...
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sg-ntu-dr.10356-971782023-07-14T15:57:41Z Electronic structure and vacancy formation of Li3N Wu, Shunnian Dong, Zhili Boey, Freddy Yin Chiang Wu, Ping School of Materials Science & Engineering DRNTU::Engineering::Materials::Energy materials 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. Published version 2011-07-11T04:24:31Z 2019-12-06T19:39:51Z 2011-07-11T04:24:31Z 2019-12-06T19:39:51Z 2009 2009 Journal Article Wu, S., Dong, Z. L., Boey, F. & Wu, P. (2009). Electronic structure and vacancy formation of Li3N. Applied Physics Letters, 94. https://hdl.handle.net/10356/97178 http://hdl.handle.net/10220/6879 10.1063/1.3126449 en 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. 3 p. application/pdf |
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DRNTU::Engineering::Materials::Energy materials Wu, Shunnian Dong, Zhili Boey, Freddy Yin Chiang Wu, Ping Electronic structure and vacancy formation of Li3N |
| description |
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. |
| author2 |
School of Materials Science & Engineering |
| author_facet |
School of Materials Science & Engineering Wu, Shunnian Dong, Zhili Boey, Freddy Yin Chiang Wu, Ping |
| format |
Article |
| author |
Wu, Shunnian Dong, Zhili Boey, Freddy Yin Chiang Wu, Ping |
| author_sort |
Wu, Shunnian |
| title |
Electronic structure and vacancy formation of Li3N |
| title_short |
Electronic structure and vacancy formation of Li3N |
| title_full |
Electronic structure and vacancy formation of Li3N |
| title_fullStr |
Electronic structure and vacancy formation of Li3N |
| title_full_unstemmed |
Electronic structure and vacancy formation of Li3N |
| title_sort |
electronic structure and vacancy formation of li3n |
| publishDate |
2011 |
| url |
https://hdl.handle.net/10356/97178 http://hdl.handle.net/10220/6879 |
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1773551253240938496 |