Anisotropic Rashba splitting in Pt-based Janus monolayers PtXY (X,Y = S, Se, or Te).

ABSTRACT: Recent studies have demonstrated the feasibility of synthesizing two-dimensional (2D) Janus materials which possess intrinsic structural asymmetry. Hence, we performed a systematic first-principles study of 2D Janus transition metal dichalcogenide (TMD) monolayers based on PtXY (X,Y = S, Se, or Te). Our calculated formation energies show that these monolayer Janus structures retain the 1T phase. Furthermore, phonon spectral calculations confirm that these Janus TMD monolayers are thermodynamically stable. We found that PtSSe, PtSTe, and PtSeTe exhibit an insulating phase with indirect band gaps of 2.108, 1.335, and 1.221 eV, respectively, from hybrid functional calculations. Due to the breaking of centrosymmetry in the crystal structure, the spin-orbit coupling (SOC)-induced anisotropic Ra

SUBMITTER: Sino PAL 

PROVIDER: S-EPMC9419079 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature