Abstract
The improvement in electrode materials to upgrade lithium ion battery (LIB) is at heart of research related to energy devices. Herein, we report on the prospects of using 2H–SiC as an anode material in LIB on the basis of first principles based theoretical predictions. The energy profiling of high symmetry structural sites pointed out that the site TC related to tetrahedral configuration with carbon is favorable intercalation site in the host. The reaction of Li with stoichiometric as well as non-stoichiometric 2H–SiC are found endothermic which points to their unsuitability for lithiation process in LIBs. However, Li intercalation into the host in presence of Si monovacancy appeared an exothermic process which motivated us to study this system in detail. The Li atom after intercalation into the host is found ionized thereby donating its 2s electron to carbon atoms. The average value of the lithium insertion voltage and theoretical capacity are calculated as 1.87 V and 85 mA h/g respectively for the host simulated in the form of supercell LixSi15C16. The diffusion barrier faced by lithium atom while moving along crystalline a-axis is minimum (among all the paths considered here) when it follows a path that links hexagonal rings while passing carbon atoms. On the other hand, in case of motion along c-axis, similar results are found for minimum energy path that is along Tc site. The low diffusion barrier will facilitate the lithium ion to move quickly that points to fast charging capability of the battery.