| AVS 61st International Symposium & Exhibition | |
| 2D Materials Focus Topic | Wednesday Sessions |
| Session 2D+EM+NS+SS+TF-WeM |
| Session: | Novel 2D Materials |
| Presenter: | Joseph Gonzales, University of South Florida |
| Authors: | J.M. Gonzales, University of South Florida R. Schlaf, University of South Florida I.I. Oleynik, University of South Florida |
| Correspondent: | Click to Email |
Layered metal chalcogenides possess a wide range of unique electronic properties, which are currently explored for applications as novel two-dimensional electronic materials. SnS2 and SnSe2 layered materials consist of covalently bonded S-Sn-S (Se-Sn-Se) sheets bonded together by weak van der Waals interactions. The atomic, electronic and vibrational properties of SnS2 and SnSe2 thin films are investigated using first-principles density functional theory (DFT). The accurate prediction of electronic and optical properties of SnS2 and SnSe2 layered 2D materials is achieved by applying state of the art many-body perturbation theory in GW approximation followed by solving the Bethe-Salpeter equation (BSE) to take into account excitonic effects. The evolution of the thickness-dependent band structure, optical and Raman spectra are discussed. The strain effects due to interactions with the substrate are also considered. The first-principles results are compared with available experimental data.