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O: Fachverband Oberflächenphysik

O 53: 2D Materials II: Transition Metal Dichalcogenides

O 53.10: Vortrag

Mittwoch, 3. April 2019, 12:45–13:00, H16

De-excitation dynamics in 2D MoS₂ with defects — •Raquel Esteban-Puyuelo¹, Alexey Akimov², and Biplab Sanyal¹ — ¹Division of Materials Theory, Department of Physics and Astronomy, Uppsala University, Box-516, SE 75120, Sweden — ²Department of Chemistry, University at Buffalo, The State University of New York, Buffalo, New York 14260-3000, USA

Single layer transition metal dichalcogenides (TMDs), e.g., MoS₂ can be considered as graphene analogues with interesting electronic and optical properties for practical applications, mainly due to their semiconductor nature. Understanding its fundamental properties such as the mechanism of photoinduced de-excitation dynamics is crucial so that TMDs can make the transition from research labs to modern technologies. We have investigated the role of point defects in modifying the direct recombination time of monolayer MoS₂ using time-dependent ab initio non-adiabatic molecular dynamics simulations. We determine which defects would undermine the performance of realistic devices built with this material, as well as the mechanisms behind this effect.