Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/96313
Title: Effect of transition metal (M = Co, Ni, Cu) substitution on electronic structure and vacancy formation of Li3N
Authors: Wu, Shunnian
Dong, Zhili
Wu, Ping
Boey, Freddy Yin Chiang
Keywords: DRNTU::Engineering::Materials::Metallic materials
Issue Date: 2011
Source: Wu, 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.
Series/Report no.: Journal of materials chemistry
Abstract: We 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.
URI: https://hdl.handle.net/10356/96313
http://hdl.handle.net/10220/9479
ISSN: 0959-9428
DOI: 10.1039/c0jm01883j
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: [http://dx.doi.org/10.1039/c0jm01883j ].
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:MSE Journal Articles

Files in This Item:
File Description SizeFormat 
1. Effect of transition metal (M ¼ Co, Ni, Cu) substitution on electronic.pdf403.13 kBAdobe PDFThumbnail
View/Open

SCOPUSTM   
Citations

9
checked on Jun 18, 2020

WEB OF SCIENCETM
Citations 50

8
checked on Oct 22, 2020

Page view(s) 50

469
checked on Oct 25, 2020

Download(s) 50

312
checked on Oct 25, 2020

Google ScholarTM

Check

Altmetric


Plumx

Items in DR-NTU are protected by copyright, with all rights reserved, unless otherwise indicated.