Electronic, optical, and thermoelectric properties of Janus In-based monochalcogenides. (4th May 2021)

• Record Type: Journal Article
• Authors: Vu, Tuan V; Vi, Vo T T; Phuc, Huynh V; Nguyen, Chuong V; Poklonski, N A; Duque, C A; Rai, D P; Hoi, Bui D; Hieu, Nguyen N
• Is Part Of: Journal of physics. Volume 33:Number 22(2021)
• Publication Date: 2021-05-04
• Subjects: Janus group-III monochalcogenides -- electronic structure -- photocatalytic activity -- low-thermal conductivity -- first-principles calculations; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/abf381
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: Inspired by the successfully experimental synthesis of Janus structures recently, we systematically study the electronic, optical, and electronic transport properties of Janus monolayers In2 XY ( X / Y = S, Se, Te with X ≠ Y ) in the presence of a biaxial strain and electric field using density functional theory. Monolayers In2 XY are dynamically and thermally stable at room temperature. At equilibrium, both In2 STe and In2 SeTe are direct semiconductors while In2 SSe exhibits an indirect semiconducting behavior. The strain significantly alters the electronic structure of In2 XY and 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 In2 XY is negligible. Meanwhile, the optical absorbance intensity of the Janus In2 XY monolayers is remarkably increased by compressive strain. Also, In2 XY monolayers exhibit very low lattice thermal conductivities resulting in a high figure of merit ZT, which makes them potential candidates for room-temperature thermoelectric materials.