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Lithium effects on the electronic properties of porous silicon for energy storage applications: a DFT study

Abstract

Theoretical studies on the effect of Li on the electronic properties of porous silicon are still scarce; these studies could help in the development of Li-ion batteries of this material which overcomes some limitations that bulk silicon has. In this work, the effect of interstitial and surface Li on the electronic properties of porous Si is studied using the first principles density functional theory approach and the generalised gradient approximation. The pores are modeled by removing columns of atoms of an otherwise perfect Si crystal, all surfaces dangling bonds are passivated with H atoms, and then Li is inserted on interstitial positions on the pore wall, and compared with replacement of H atoms with Li. The results show that the interstitial Li creates effects similar to n-type doping where the Fermi level is shifted towards the conduction band with band crossings of said level thus acquiring metallic characteristics. The surface Li introduces trap-like states in the electronic band structures which increase as the number of Li increases with a tendency to become metallic. These results could be important for the application of porous Si nanostructures on Li-ion batteries technology.

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Publication details

The article was received on 27 Jan 2018, accepted on 05 May 2018 and first published on 07 May 2018


Article type: Paper
DOI: 10.1039/C8DT00355F
Citation: Dalton Trans., 2018, Accepted Manuscript
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    Lithium effects on the electronic properties of porous silicon for energy storage applications: a DFT study

    I. González, A. N. Sosa, A. Trejo Baños, M. Calvino, A. Miranda and M. Cruz-Irisson, Dalton Trans., 2018, Accepted Manuscript , DOI: 10.1039/C8DT00355F

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