화학공학소재연구정보센터
Journal of Power Sources, Vol.331, 391-399, 2016
Two-dimensional SiS as a potential anode material for lithium-based batteries: A first-principles study
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 alpha-SiS, beta-SiS, Pma2-SiS and silicene sulfide. Results show that among the samples studied, alpha-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 alpha-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. (C) 2016 Elsevier B.V. All rights reserved.