SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 78: Poster Session VI: 2D Materials: Electronic structure, excitations, etc. II
O 78.7: Poster
Mittwoch, 3. März 2021, 13:30–15:30, P
Electronic and vibrational properties of TMDs heterogeneous bilayers, nontwisted bilayers silicene/TMDs heterostructures and photovoltaic heterojunctions of fullerenes with TMDs monolayers — •Mohamed Barhoumi1 and Moncef Said2 — 1Monastir university, Monastir, Tunisia — 2Monastir university, Monastir, Tunisia
In the recent years, many studies have been showed that bilayer and heterobilayer transition metal dichalco- genides might offer properties superior to those of monolayer. Nevertheless, only very few have been synthe- sized. Using first-principles calculations, we study the structural, electronic and vibrational properties of new transition metal dichalcogenides heterogenous bilayers (i.e., MX2/MX2 with M, M = Pd, Pt, W; X, X = S, Se). Also, we investigate the structural, vibrational and electronic properties of silicene/TMDs and C60/TMDs. Our results show that the predicted geometry can well reproduce the structural parameters, where very well agreement was obtained between the calculated and previous studies for the monolayers. Our calculations show that all the heterobilayers are indirect band-gap semiconductors with the exception of the WS2/PdSe2 and WSe 2/PdSe2 heterobilayers, which are metallic systems. In the case of the heterostructures bilayers (silicene/MX2), the bandgap is decreased when Pd is changed to Pt, and when the atomic number of X increases, the band-gap increases. Also, by analyzing the electronic band structures and the electron density, it appeared that C60/MX2 is a promising system for photovoltaic applications.