Name : International Workshop on Ternary and Multinary Compounds
Location : [in Japanese]
Date : November 30, 2018 - December 01, 2018
Pages 7-10
Tl-based compound semiconductor shows low-dimensional crystal structure due to the arrangement of Tl atoms. In TlInS2, Tl atoms show two-dimensional layered structure, Fe doping into TlInS2 induces broad photo-absorption peaks below the band gap. However, It is unknown how the result of the optical properties originating from the Fe-doping model due to the band structure and density of state. We research clarifies how doping changes electronic structure and optical properties using First-principles calculation. In results, Fe-doping produces d+s-orbital bands within the band gap of TlInS2. Originating from these bands, new optical transitions appear below the band gap, in agreement with experiment. These transitions might increase the dielectric constant.
