Electronic, optical, and thermoelectric properties of Janus In-based monochalcogenides.

Inspired by the successfully experimental synthesis of Janus structures recently, we systematically study the electronic, optical, and electronic transport properties of Janus monolayers In(/= S, Se, Te with≠) in the presence of a biaxial strain and electric field using density functional theory. Monolayers Inare dynamically and thermally stable at room temperature. At equilibrium, both InSTe and InSeTe are direct semiconductors while InSSe exhibits an indirect semiconducting behavior. The strain significantly alters the electronic structure of Inand their photocatalytic activity. Besides, the indirect-direct gap transitions can be found due to applied strain. The effect of the electric field on optical properties of Inis negligible. Meanwhile, the optical absorbance intensity of the Janus Inmonolayers is remarkably increased by compressive strain. Also, Inmonolayers exhibit very low lattice thermal conductivities resulting in a high figure of merit, which makes them potential candidates for room-temperature thermoelectric materials.