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 In₂XY(X/Y= S, Se, Te withX≠Y) in the presence of a biaxial strain and electric field using density functional theory. Monolayers In₂XYare dynamically and thermally stable at room temperature. At equilibrium, both In₂STe and In₂SeTe are direct semiconductors while In₂SSe exhibits an indirect semiconducting behavior. The strain significantly alters the electronic structure of In₂XYand 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 In₂XYis negligible. Meanwhile, the optical absorbance intensity of the Janus In₂XYmonolayers is remarkably increased by compressive strain. Also, In₂XYmonolayers exhibit very low lattice thermal conductivities resulting in a high figure of meritZT, which makes them potential candidates for room-temperature thermoelectric materials.