Engineering the Structure and Properties of 2D Materials by Ion Irradiation, Strain and Intercalation

As 2D materials have a high surface-to-volume ration, nearly all of them contain defects and impurities, which may have appeared due to the effects of the environment or exfoliation, or in case of synthetic materials, during the growth. The defects can govern the electronic and optical properties of 2D systems. Moreover, defects can intentionally be introduced using beams of energetic particles – ions and electrons. Formation of defects may also give rise to phase transformations in these materials and/or tune their properties. Mechanical strain and intercalation by, e.g., alkali metal atoms, can further be used to tailor the materials characteristics. All of these calls upon the studies on defects and their role upon intercalation, response of materials to strain and irradiation. In my talk, I will present the results of our recent theoretical studies of point and line defects in 2D materials [1-5] obtained in close collaboration with several experimental groups. I will further discuss how strain can affect the characteristics of defective 2D materials [6] and how new 2D phases of materials can be created upon atom intercalation between graphene sheets and address the role of defects in this process [7].<br/>1. F. Long et al., Nano Lett. 23 (2023) 8468.<br/>2. F. Davies, K. Mehlich, C. Busse, and A. V. Krasheninnikov, “2D Mater. 11 (2024) 015003.<br/>3. V. Pathirage, et al., Materials Today Nano 22 (2023) 100314.<br/>4. F.H. Davies and A. V. Krasheninnikov, Phys. Rev. B 109 (2024) 165442.<br/>5. R. Villareal, et al., ACS Nano (2024) accepted<br/>6. P. Santra, et al., npj 2D Materials and Applications 8 (2024) 33<br/>7. X. Zhang, et al., Mater. Today Ener. 34 (2023) 101293.