Electronic structure and optical properties of 1T-TiS2 and lithium intercalated 1T-TiS2 for lithium batteries

We report results of first-principles calculations of electronic and optical properties of pristine 1T-TiS2 and 1T-TiS2 intercalated with lithium. Calculations have been performed using the full-potential linearized augmented plane wave method based on density functional theory together with the local density approximation for the exchange correlation energy functional. We have calculated the band structure, density of states, and the linear optical properties. We compare our results of the intercalated 1T-LiTiS2 with the host 1T-TiS2 to ascertain the effect of Li intercalation on the electronic and optical properties. The Li-s and Li-p bands are very broad and do not contribute much to the density of states. Our calculations show that the electronic and optical properties are influenced significantly when TiS2 is intercalated with lithium. (C) 2008 American Institute of Physics.