Production of defects in two-dimensional materials under ion and electron irradiation: insights from advanced first-principles calculations Annual report on ‘Bundesprojekt’ ACID 44172 (Def-2-Dim)

S. Kretschmer, T. Joseph, S. Ghaderzadeh, Y. Wei, M. Ghorbani-Asl and A. V. Krasheninnikov ()
Additional contact information
A. V. Krasheninnikov: Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf

A chapter in High Performance Computing in Science and Engineering '21, 2023, pp 151-165 from Springer

Abstract: Abstract The main goal of the research project with the extensive use of GCS computational resources was to study the formation of defects in two-dimensional (2D) materials under electron and ion irradiation using atomistic simulations. The influence of defects on the electronic, optical and catalytic properties of 2D materials has also been investigated. Specifically, the role of electronic excitations in the production of defects under electron irradiation was elucidated, and the types of defect formed in 2D MoS2 sheets upon cluster impacts were identified. The first-principles calculations provided insights into the post-synthesis doping of 2D materials with transition metal atoms through dislocation-mediated mechanism, and also allowed for the understanding of how the implanted species (e.g., Cl atoms) affect the electronic properties of 2D transition metal dichalcogenides. Also analytical potential molecular dynamics simulations were used to study the behavior of 2D materials under ion and cluster irradiation. The role of adatoms and surface reconstructions in the novel 2D material hematene was addressed as well. In addition to publications in peer-refereed scientific journals (8 papers published, see Refs. [1–8] and 4 manuscripts are currently under review), the obtained results were also disseminated through popular articles at different internet resources, including the GCS webpage.

Date: 2023
References: Add references at CitEc
Citations:

There are no downloads for this item, see the EconPapers FAQ for hints about obtaining it.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-031-17937-2_9

Ordering information: This item can be ordered from
http://www.springer.com/9783031179372

DOI: 10.1007/978-3-031-17937-2_9

Access Statistics for this chapter

More chapters in Springer Books from Springer
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().