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Functionalization of ultrathin MoS_2 by defect engineering

Subject Area Experimental Condensed Matter Physics
Synthesis and Properties of Functional Materials
Physical Chemistry of Solids and Surfaces, Material Characterisation
Term from 2018 to 2025
Project identifier Deutsche Forschungsgemeinschaft (DFG) - Project number 406129719
 
Final Report Year 2023

Final Report Abstract

In this project we combined ion-irradiation experiments with atomistic simulations to study the response of 2D MoS2, an archetypical inorganic 2D material from the TMD family, to irradiation. We also investigated the possibilities of defect-mediated engineering of 2D materials keeping in mind their potential applications in nano/opto-electronics, catalysis, and energy storage. The main motivation for the project was a unique behavior of 2D materials under impacts of energetic ions, which was not fully understood, as it is quite different from that of bulk solids due to the particular geometry of 2D systems, which essentially consist of surface only. The project was carried out by two groups with complementary skills: the experimental team headed by Prof. Marika Schleberger, Universität Duisburg-Essen, and the theory team headed by Dr. Arkady Krasheninnikov at HZDR. This gave rise to strong synergy effects, which made it possible to not only obtain a large amount of new scientific data, but also rationalize the findings through computer simulations and theoretical models. Specifically, the behavior of MoS2 under impacts of single ions and clusters was studied for a wide range of ion energies, ion charge states and ion types. Together with the research work carried out for other 2D materials (graphene, GO, h-BN, bP, WS2), this made it possible to reveal general trends in the response of 2D materials to ion irradiation and find similarities/differences with the behavior of bulk materials under impacts of energetic ions. Obtaining a fundamental microscopic understanding of the behavior of 2D materials under irradiation made it possible to tune materials properties more efficiently by choosing the optimum beam parameters and thus facilitate the defect-mediated engineering. In collaboration with other groups, defective 2D materials have been studied in the context of catalysis, quantum communication (with defects functioning as single-photon emitters), and electronics. Creation of nanosized pores with a small size distribution suitable for molecule permeance/sieving has been demonstrated. The project resulted in more than 30 peer-reviewed publications including papers in prestigious journals like Advanced Materials, Nano Letters, etc. With respect to the benefits of the society, the results provided significant support to the ongoing fundamental theoretical and experimental studies on 2D materials in the context of their future applications in electronics and energy storage, and in particular explained the development of irradiation damage in inorganic 2D materials under ion irradiation. Part of the results obtained within the project were presented to the public at the Long Night of Science at HZDR. The results were also made available to the general public through online press releases.

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