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Stabilization of planar tetra-coordinate silicon in a 2D-layered extended system and design of a high-capacity anode material for Li-ion batteries

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Abstract

Stabilization of planar tetra-coordinate silicon (ptSi) was achieved in compounds and 2D-layered extended systems, in which single molecular ptSi in C12H8Si captures four additional electrons to maintain a stable planar structure while the extending conjugate interactions are responsible for the stabilization of ptSi in the 2D sheet. Based on the ptSi SiC12 building block, a SiC8 siligraphene 2D sheet was constructed, and each of its ptSi could accommodate six lithium atoms. The electronic and lithium-storage properties of the ptSi 2D network were explored using first-principles calculations and ab initio molecular dynamics (AIMD) simulations. The newly designed 2D SiC8 sheet has high thermal and dynamic stability, good electronic conductivity, strong lithium-storage ability, a large theoretical capacity of 1297 mA h g−1, and facile surface diffusion of Li and Li+. The predicted relatively high average cell voltages from 2.24 to 2.47 V are fairly stable as the lithium content varies. These unique properties of the 2D SiC8 sheet with ptSi make it quite appealing as a novel anode material for high-performance Li-ion batteries (LIBs).

Graphical abstract: Stabilization of planar tetra-coordinate silicon in a 2D-layered extended system and design of a high-capacity anode material for Li-ion batteries

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Publication details

The article was received on 02 May 2018, accepted on 03 May 2018 and first published on 03 May 2018


Article type: Paper
DOI: 10.1039/C8NR03566K
Citation: Nanoscale, 2018, Advance Article
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    Stabilization of planar tetra-coordinate silicon in a 2D-layered extended system and design of a high-capacity anode material for Li-ion batteries

    M. Sun, X. Cao and Z. Cao, Nanoscale, 2018, Advance Article , DOI: 10.1039/C8NR03566K

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