Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 3, 2019
Previous Article Next Article

Stabilization of two-dimensional penta-silicene for flexible lithium-ion battery anodes via surface chemistry reconfiguration

Author affiliations

Abstract

Silicon-based two-dimensional (2D) materials have unique properties and extraordinary engineering applications. However, penta-silicene is unstable. Herein, by employing first-principles calculations, we provide a facile surface chemistry method, i.e. functionalization, to acquire and reconfigure stable penta-silicene for use in flexible lithium-ion batteries. Our results of density functional theory calculations showed that the reconfigured penta-silicene nanosheets possess a broad range of properties, including semiconductors with an indirect bandgap, semiconductors with a direct bandgap, semimetals and metals. For fluorinated penta-silicene, a fluorine-concentration-induced transition from a semiconductor to a metal is found. For fully fluorinated penta-silicene, a mechanically induced transition from a semiconductor with an indirect bandgap to a semiconductor with a direct bandgap is obtained. Our calculation results showed the reconfigured penta-silicene is a high-performance anode for use in flexible lithium (Li)-ion batteries. A transition from a semiconductor to a metal with adsorption of Li atoms indicates a high electrical conductivity. It possesses low Li diffusion barriers (0.08–0.28 eV), demonstrating a high mobility of Li ions. The metallic feature and low Li diffusion barriers reveal that it has an ultrafast charge/discharge rate. This work suggests that surface chemistry reconfiguration provides new stable materials with excellent mechanical properties and tunable electronic properties for their promising applications in flexible metal-ion batteries and solar batteries as well as nanoelectronics devices.

Graphical abstract: Stabilization of two-dimensional penta-silicene for flexible lithium-ion battery anodes via surface chemistry reconfiguration

Back to tab navigation

Supplementary files

Article information


Submitted
06 Aug 2018
Accepted
24 Sep 2018
First published
24 Sep 2018

Phys. Chem. Chem. Phys., 2019,21, 1029-1037
Article type
Paper

Stabilization of two-dimensional penta-silicene for flexible lithium-ion battery anodes via surface chemistry reconfiguration

D. Wu, S. Wang, S. Zhang, Y. Liu, Y. Ding, B. Yang and H. Chen, Phys. Chem. Chem. Phys., 2019, 21, 1029
DOI: 10.1039/C8CP05008B

Social activity

Search articles by author

Spotlight

Advertisements