"Interface phenomena between Li anode and lithium phosphate electrolyte for Li-ion battery" by Santosh KC

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Interface phenomena between Li anode and lithium phosphate electrolyte for Li-ion battery

Journal of Power Sources (2013)

Santosh KC, The University of Texas at Dallas
Ka Xiong, The University of Texas at Dallas
Roberto C. Longo, The University of Texas at Dallas
Kyeongjae Cho, The University of Texas at Dallas

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Abstract

First-principles calculations are performed to investigate interface properties, Li defects formation and migration mechanism across the interface between negative metal electrode and solid electrolyte (Li/γ-Li3PO4). We have analyzed the band alignment between Li and Li3PO4, interfacial charge distribution and electronic properties to elucidate the properties of the model interface. Our results show that the high Li-ion (Li+) defect formation energy is determined by the Li metal Fermi level leading to low ionic conductivity of Li metal/electrolyte interface. The electronic structure study of this Li metal/Li3PO4 interface provides information on the Li defect formation and migration, which will help us to improve the ionic conductivity for future Li-ion battery.

Keywords

Interface,
Lithium phosphate,
Nudged elastic band method,
Ionic conductivity,
Density functional theory

Disciplines

Materials Science and Engineering

Publication Date

December 15, 2013

DOI

10.1016/j.jpowsour.2013.02.093

Publisher Statement

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Citation Information

Santosh KC, Ka Xiong, Roberto C. Longo and Kyeongjae Cho. "Interface phenomena between Li anode and lithium phosphate electrolyte for Li-ion battery" Journal of Power Sources Vol. 244 (2013) p. 136 - 142 ISSN: 0378-7753
Available at: http://works.bepress.com/santosh-kc/39/