On the metallization of the LiF monolayer

Juaristi, J. I.; Wu, J.; Nobel, Jan A.; Trickey, S. B.; Sabin, John R.

doi:10.1016/0038-1098(94)90432-4

Cited by 2 publications

(1 citation statement)

References 17 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The band gap values also show large oscillation due to quantum size effect when the film thickness is less than 4 atomic layers. A similar trend has been reported by Juaristi, who conducted a DFT calculation on monolayer LiF and obtain a band gap about 6.9eV, which is also smaller than that of the bulk [80]. The band gap of most semiconductors would increase when the sample size becomes smaller, such as in nano-films, nano-rods or quantum dots [63][64] [71], due to quantum confinement effect.…”

Section: Band Gap From Bulk Calculationssupporting

confidence: 76%

Connecting the irreversible capacity loss in Li-ion batteries with the electronic insulating properties of solid electrolyte interphase (SEI) components

Lin

Liu

Leung

et al. 2016

Journal of Power Sources

221

174

View full text Add to dashboard Cite

The formation and continuous growth of a solid electrolyte interphase (SEI) layer are responsible for the irreversible capacity loss of batteries in the initial and subsequent cycles, respectively. In this article, the electron tunneling barriers from Li metal through three insulating SEI components, namely Li 2 CO 3 , LiF and Li 3 PO 4 , are computed using density function theory (DFT) calculations. Based on electron tunneling theory, it is estimated that ~nm of these components are sufficient to block electron tunneling. It is also found that the band gap decreases under tension while the work function remains the same, and thus the tunneling barrier decreases under tension and increases under compression. A new parameter, η, characterizing the average distances between anions, is proposed to unify the variation of band gap with strain under different loading conditions into a single linear function of η. An analytical model based on the tunneling results is developed to connect the irreversible capacity loss, due to the Li ions consumed in forming these SEI component layers on the surface of negative electrodes. The agreement between the model predictions and experimental results suggests that only the initial irreversible capacity loss is due to the self-limiting electron tunneling property of the SEI.

show abstract

Section: Band Gap From Bulk Calculationssupporting

confidence: 76%