Concentration-dependent study of electronic and optical properties of c-Si and c-Si:H

Electronic and optical properties of crystalline silicon (c-Si) and hydrogen-doped crystalline silicon (c-Si:H) were calculated using the full-potential linearized augmented plane waves (FLAPWs) method, within the density functional theory (DFT), and the supercell method to model different hydrogen concentrations. Hydrogen was introduced in both bond-centered (BC) and tetrahedral (Td) interstitial sites to find out the most favorable configuration by searching for the lowest energy structure. The Td interstitial site yields the most stable and lowest energy structure. For several hydrogen concentrations we found that the effect of interstitial hydrogen is to introduce electronic states at the silicon band gap, turning it into a metallic system. Analysis of the calculated energy-loss function of doped silicon shows the existence of a plasmon peak at low energy of the loss spectrum, and the position of this plasmon peak is highly dependent on hydrogen concentration into silicon.