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The main goal of this research project carried out with the extensive use of HLRS computational resources is to get fundamental insights into the formation of defects in two-dimensional (2D) materials under electron and ion irradiation using atomistic simulations. The effects of native and irradiation-induced defects on properties of the materials and the interaction mechanism of ions (including highly charged ions) with 2D materials have been studied as well. Motivated by applications in energy storage and electronic structure tuning, the role of defects in Li intercalation into heterostructures based on 2D materials have been also investigated. Another research direction is the search for new 2D materials and assessment of their properties. Putting aside the previous papers in peer-refereed scientific journals reporting results obtained with the help of HLRS resources ( \(30+\) publications), 14 papers, see Refs. [1–14], have been published since the submission of the last annual report. The obtained results have also been disseminated through popular articles at different internet resources, including the HLRS webpage.

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Production of Defects in Two-Dimensional Materials Under Ion and Electron Irradiation: Insights from Advanced First-Principles Calculations

  • 章节

  • 发表日期：

    2026年

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  • Silvan Kretschmer,
  • Mahdi Ghorbani-Asl,
  • Rico Friedrich,
  • Xuemei Zhang,
  • Tom Barnowsky,
  • Francis Davies,
  • Mitisha Jain,
  • Prosun Santra,
  • Arkady V. Krasheninnikov

摘要

The main goal of this research project carried out with the extensive use of HLRS computational resources is to get fundamental insights into the formation of defects in two-dimensional (2D) materials under electron and ion irradiation using atomistic simulations. The effects of native and irradiation-induced defects on properties of the materials and the interaction mechanism of ions (including highly charged ions) with 2D materials have been studied as well. Motivated by applications in energy storage and electronic structure tuning, the role of defects in Li intercalation into heterostructures based on 2D materials have been also investigated. Another research direction is the search for new 2D materials and assessment of their properties. Putting aside the previous papers in peer-refereed scientific journals reporting results obtained with the help of HLRS resources ( \(30+\) publications), 14 papers, see Refs. [1–14], have been published since the submission of the last annual report. The obtained results have also been disseminated through popular articles at different internet resources, including the HLRS webpage.