Lithiation of Carbon terminated silicon Carbide Surface

With the aim of searching for a promising Anode material for lithium ion batteries, quantum espresso modelling of the introduction of Lithium into the carbon terminated Silicon Carbide (SiC) Surface layers with the bottom layers treated with hydrogen to prevent dangling bond. We employ first principle (Ab-initio) Density functional theory (DFT) calculations with inclusion of gradient correction and periodic boundary conditions to obtain the convergent energies of the different doped structures at the Surface and Near surface layers of the super cell and also to understand the structural, electronic and lithium absorption properties on the surface. we can show that the absorption of Lithium by silicon Carbide is energetically more stable at the surface than the bulk. Energy differences will turn to decrease as we increase the concentration of Lithium into the vacancies