Lithiation of Silicon Carbide.
Abstract
Nowadays, different material like: lithium, silicon, germanium and tin are under investigation as possible anode materials for Lithium ion batteries (LIBs.) The function of anode in LIB is to accommodate the lithium ion and then release them. For this, anode material should react reversibly with lithium ions (Wang, Luo et al. 2012). We will study the behavior of 4H – SiC with lithium in this thesis.
Out of 250 polytypes of SiC, we chose 4H – SiC because it is widely used and has wide band gap. To understand the interaction of Lithium atom with SiC, the mechanism to insert lithium in to Silicon Carbide must be studied at atomic level. First- principle simulation is the way through which one can achieve this understanding. Here, first-principle calculation of different concentration of lithium in SiC has been studied. Formation energies of various combination of lithium in SiC have been calculated and compared.
Description
Master's thesis in Mathmatics and physics