Sn1−xTixS2 ternary alloys: A new visible optical material

Abstract Based on density functional theory, the electronic structures and optical properties of Sn 1− x Ti x S 2 ternary alloys are investigated. Numerical results show that the band gap values of Sn 1− x Ti x S 2 ternary alloys decrease from 1.926 to 1.27 eV with increasing Ti concentration (0 x ⩽ 0.0625), resulting in an obvious increase in optical absorption in the visible range. Moreover, the static dielectric constant is increased when the Ti concentration is increased in the Sn 1− x Ti x S 2 ternary alloys. These results indicate that the Sn 1− x Ti x S 2 ternary alloys with a tunable band gap may serve as a new promising candidate for visible optical absorbers.