Three dimensional metallic porous SiC4 allotropes: Stability and battery applications

Three metallic three-dimensional (3D) microporous SiC4 crystals are identified for the first time by using an unbiased structure search based on the particle-swarm optimization (PSO) algorithm combined with density functional theory (DFT) calculations, which are found to be thermally, dynamically an...

Full description

Saved in:
Bibliographic Details
Published in:Nano energy 2019-09, Vol.63, p.103862, Article 103862
Main Authors: Qie, Yu, Wang, Shuo, Sun, Qiang
Format: Article
Language:English
Subjects:
Anode materials
Global structure search
Metallic SiC4
Na-ion battery
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Three metallic three-dimensional (3D) microporous SiC4 crystals are identified for the first time by using an unbiased structure search based on the particle-swarm optimization (PSO) algorithm combined with density functional theory (DFT) calculations, which are found to be thermally, dynamically and mechanically stable. The unusual metallicity of these three microporous SiC4 allotropes stems from the delocalized p electrons along carbon ribbons or chains. Moreover, empowered by the appropriate channel size and metallic feature, SiC4-Ⅰ manifests as a promising anode material for Na-ion batteries with theoretical capacity of 176.3 mAhg−1, diffusion energy barrier of 0.25–0.41 eV for Na ions, appropriate average open circuit voltage of 0.55 V and negligible volume change of 0.57% during charging/discharging process. [Display omitted] •Three new 3D metallic SiC4 structures are identified using global structure search.•It is the first time to explore metallic SiC4 for Na-ion batteries.•SiC4-I possesses a high theoretical capacity and negligible volume change.
ISSN:2211-2855
DOI:10.1016/j.nanoen.2019.103862