Abstract
In this work, we perform first-principles study to investigate the potential of two-dimensional (2D) SiS as an anode material for lithium-based batteries. Four predicted structures of 2D SiS are considered, including α-SiS, β-SiS, Pma2-SiS and silicene sulfide. Results show that among the samples studied, α-SiS exhibits: i) a negative adsorption energy to lithium of −0.44 eV; ii) the highest theoretical specific capacity of 446 mAh g−1, which is even higher than that of phosphorene (433 mAh g−1) and Ti3C2 (320 mAh g−1); iii) a low average open-circuit-voltage (OCV) of 0.20 V; iv) a fast lithium diffusivity with an energy barrier of only 0.17 eV, lower than that on MoS2 (0.25 eV), VS2 (0.22 eV) and silicene (0.23 eV); and v) a change from semiconducting to metallic state after lithiation. These advantages demonstrate that α-SiS is a promising anode material for lithium-ion batteries, and gives a choice for other lithium-based batteries such as lithium-oxygen and lithium-sulfur batteries as well.
Original language | English |
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Pages (from-to) | 391-399 |
Number of pages | 9 |
Journal | Journal of Power Sources |
Volume | 331 |
DOIs | |
Publication status | Published - 1 Nov 2016 |
Externally published | Yes |
Keywords
- Anode material
- First-principles study
- Lithium batteries
- Two-dimensional SiS
ASJC Scopus subject areas
- Renewable Energy, Sustainability and the Environment
- Energy Engineering and Power Technology
- Physical and Theoretical Chemistry
- Electrical and Electronic Engineering