Calculated optical properties of 2H-MoS2 intercalated with lithium -: art. no. 125101

We have studied the effect of intercalating 2H-MoS2 with Li on the frequency-dependent optical properties, using the full potential linear augmented plane-wave method as implemented in the WIEN97 code. We report calculations for 2H-MoS2 and three hypothetical phases of LiMoS2 (1T metallic phase and two recently discovered phases having energy gaps of 0.2 and 1.0 eV). The Li s 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 by the location of the Li intercalate in 2H-MoS2.