Atomistic Simulations of irradiation-induced Phenomena
The group is focused on multi-scale atomistic simulations of materials with particular focus on nanosystems. Specifically, we carry out calculations of the mechanical, magnetic and opto-electonic properties of materials at various levels of sophistication ranging from time-dependent density functional theory to empirical potential molecular dynamics and kinetic Monte-Carlo methods. We also study effects of ion and electron irradiation on solids.
Main topics of research
- Effects of ion and electron irradiation on two-dimensional (2D) materials such as graphene and transition-metal dichalcogenides.
- Development of the Ehrenfest dynamics (time-dependent density functional theory combined with classical dynamics for the nuclei) to study irradiation effects in solids
- Electronic and optical properties of 2D materials and their heterostructures
- Thermal transport at the nanoscale
- Mechanical properties of BN-metal nanocomposites
- Properties of confined and free-standing atomic chains
The Group Leader is also a Vising Scientist at DTU, Denmark (Otto Mønsted Guest Professor) and at the Aalto University, Finland.
Publications, presentations and selected recognitions
- More than 60 invited and keynote talks at international conferences/workshops (among them APS, AVS, MRS, EMRS meetings, Gordon Research Conferences, CAARI, COSIRES)
- 170+ publications in refereed journals cited ~ 13,000 (Web of Science) / ~17,000 (Google Scholar) times Google Scholar Profile
- H-factor 57 (Web of Science), 62 (Google Scholar)
- HZDR Research Award (Forschungspreis), 2017
- Highly Cited Researcher (Physics) from Clarivate Analytics, 2017
- American Physical Society "Outstanding Referee" 2018
- Dr. Mahdi Ghorbani-Asl (HZDR)
- M. Sc. Silvan Kretschmer (HZDR)
- M. Sc. Sadegh Ghaderzadeh (HZDR)
- M. Sc. Thomas Joseph (HZDR)
- Dr. Karthikeyan Jeyakumar (Aalto University, Finland)
- Seyed Hashemi-Petrudi (Aalto University, Finland)
- Mikhail Maslov (HZDR, summer student).
The group works in collaborations with the experimental groups at the Ion Beam Center (HZDR), and also has numerous external coworkers in Germany (University of Köln, University of Ulm, TU Dresden), Finland (Aalto University, University of Helsinki), Japan (AIST, NIMS) and Denmark (DTU).
Reprints of recent publications of the group leader can be found at here.
Selected recent publications:
- Y.-C. Lin, S. Li, H.-P. Komsa, L.-J. Chang, A. V. Krasheninnikov, G. Eda and K. Suenaga, “Revealing the atomic defects of WS2 governing its distinct optical emissions” Adv. Func. Mater. 28 (2018) 1704210.
- B. Mohanty, M. Ghorbani-Asl, S. Kretschmer, A. Ghosh, P. Guha, S.K. Panda, B. Jena, A. V. Krasheninnikov, and B. K. Jena "MoS2 Quantum Dots as Efficient Catalyst Materials for the Oxygen Evolution Reaction", ACS Catal. 8 (2018) 1683.
- G. Yin, D. Zhu, D. Lv, Z. Zhang, A. Hashemi, A. V. Krasheninnikov, H.-P. Komsa, and C. Jin, “Hydrogen-assisted Post-growth Doping of Tellurium into Molybdenum Disulfide Monolayers with Tunable Compositions”, Nanotechnology 29 (2018) 145603.
- P. M. Coelho, H.-P. Komsa, H. C. Diaz, Y. Ma, A. V. Krasheninnikov, and M. Batzill, “Post-synthesis modifications of two-dimensional MoSe2 or MoTe2 by incorporation of excess metal atoms into the crystal structure”, ACS Nano (2018) DOI: 10.1021/acsnano.8b01580.
- T. Kosmala, H. C. Diaz, H.-P. Komsa, Y. Ma, A. V. Krasheninnikov, M. Batzill, and S. Agnoli “Metallic twin boundaries boost the hydrogen evolution reaction on the basal plane of molybdenum selenotellurides” Adv. Energy Mater. (2018) 1800031.
S. Kretschmer, H.-P. Komsa, P. Bøggild, and A.V. Krasheninnikov, “Structural Transformations in Two-Dimensional Transition-Metal Dichalcogenide MoS2 under an Electron Beam: Insights from First-Principles Calculations“, J. Phys. Chem. Lett., 8 (2017) 3061.
L. Ma, Y. Tan, M. Ghorbani-Asl, R. Böttger, S. Kretschmer, S. Zhou, Z. Huang, A.V. Krasheninnikov, and F, Chen “Tailoring Optical Properties of Atomically-Thin WS2 via Ion Irradiation”, Nanoscale (2017) DOI: 10.1039/c7nr02025b.
H.-P. Komsa, R. Senga, K. Suenaga, and A.V. Krasheninnikov “Structural Distortions and Charge Density Waves in Iodine Chains Encapsulated inside Carbon Nanotubes” Nano Letters 17 (2017) 3694.
O. I. Lebedev, S. Hébert, V. Roddatis, C. Martin, S. Turner, A.V. Krasheninnikov, Y. Grin, and A. Maignan “Revisiting hollandites: channels filling by main-group elements together with transition metals in Bi2-yVyV8O16”, Chemistry of Materials 29 (2017) 5558.
C. Herbig, T. Knispel, S. Simon, U.A. Schröder, A.J. Martínez-Galera, M.A. Arman, C. Teichert, J. Knudsen, A.V. Krasheninnikov, and T. Michely, “From Permeation to Cluster Arrays: Graphene on Ir(111) Exposed to Carbon Vapor”, Nano Letters 17 (2017) 3105.
M. Ghorbani-Asl, S. Kretschmer, D.E. Spearot, and A.V. Krasheninnikov, “Two-dimensional MoS2 under ion irradiation: from controlled defect production to electronic structure engineering”, 2D Materials 4 (2017) 025078.
H.-P. Komsa and A.V. Krasheninnikov, “Engineering the Electronic Properties of Two-Dimensional Transition Metal Dichalcogenides by Introducing Mirror Twin Boundaries”, Advanced Electronic Materials 3 (2017) 1600468.
L. Nguyen, H.-P. Komsa, E. Khestanova, R. Kashtiban, J.P. Peters, S. Lawlor1, A. M. Sanchez, J. Sloan, R. Gorbachev, I. Grigorieva, A.V. Krasheninnikov, S.J. Haigh, “Atomic defects and doping of monolayer NbSe2”, ACS Nano 11 (2017) 2894.
H. Vazquez, E.H. Ahlgren, O. Ochedowski, A.A. Leino, R. Mirzayev, R. Kozubek, H. Lebius, M. Karlusic, M. Jaksic, A.V. Krasheninnikov, J. Kotakoski, M. Schleberger, K. Nordlund, F. Djurabekova, “Creating nanoporous graphene with swift heavy ions”, Carbon 114 (2017) 511.
- R. A. Wilhelm, E. Gruber, J. Schwestka, R. Kozubek, T.I. Madeira, J.P. Marques, J. Kobus, A. V. Krasheninnikov, M. Schleberger, and F. Aumayr, “Low energy electron splash from graphene driven by interatomic coulombic decay of a highly charged ion”, Phys. Rev. Lett. 119 (2017) 103401.
- N. Berseneva, H.-P. Komsa, V. Vierimaa, T. Björkman, Z. Fan, A. Harju, M. Todorovic, A. V. Krasheninnikov, and R. M. Nieminen "Substitutional carbon doping of free-standing and Ru-supported BN sheets: A first-principles study”, J. Phys.: Condens. Matter 29 (2017) 415301.
- X. Zhao, J. Kotakoski, J. C. Meyer, E. Sutter, P. Sutter, A. V. Krasheninnikov, U. Kaiser, and W. Zhou, “Engineering and modifying two-dimensional materials by electron beams” MRS Bulletin 42 (2017) 667.
- Y. Liu, Zh. Li, L. Guo, X. Chen, Y. Yuan, C. Xu, R. Hübner, S. Akhmadaliev, A. V. Krasheninnikov, A.T. N’Diaye, E. Arenholz, M. Helm, and S. Zhou, “Towards diluted magnetism in TaAs”, Phys. Rev. Materials 1 (2017) 044203.
- A. Hashemi, H.-P. Komsa, M. Puska and A. V. Krasheninnikov, “Vibrational properties of metal phosphorus trichalcogenides from first principles”, J. Phys. Chem. C 121 (2017) 27207.
P. Sutter, H.-P. Komsa, A. V. Krasheninnikov, Y. Huang, and E. Sutter, “Luminescence of defects in the structural transformation of layered tin dichalcogenides” Appl. Phys. Lett. 111 (2017) 262102.
- T. Björkman, V. Skakalova, S. Kurasch, U. Kaiser, J.C. Meyer, J.H. Smet, and A.V. Krasheninnikov “Vibrational properties of a two-dimensional silica Kagome lattice”, ACS Nano 10 (2016) 10929.
- E. Sutter, Y. Huang, H.-P. Komsa, M. Ghorbani-Asl, A.V. Krasheninnikov, and P. Sutter “Electron-Beam Induced Transformations of Layered Tin Dichalcogenides”, Nano Letters 16 (2016) 4410.
- E. Gruber, R.A. Wilhelm, R. Petuya, V. Smejkal, R. Kozubek, A. Hierzenberger, B.C. Bayer, I. Aldazabal, A.K. Kazansky, F. Libisch, A.V. Krasheninnikov, M. Schleberger, S. Facsko, A.G. Borissov, A. Arnau, and F. Aumayr, “Ultrafast electronic response of graphene to a strong and localized electric field”, Nature Communications 7 (2016) 13948.
- D. G. Kvashnin, M. Ghorbani-Asl, D. V. Shtansky, D. Golberg, A. V. Krasheninnikov, P. B. Sorokin, “Mechanical properties and current-carrying capacity of Al reinforced with graphene/BN nanoribbons: a computational study” Nanoscale 8 (2016) 20080.
- V.V. Vierimaa, A.V. Krasheninnikov, and H.-P. Komsa “Phosphorene under electron beam: from monolayer to one-dimensional chains” Nanoscale 8 (2016) 7949.
- D.G. Kvashnin, A.V. Krasheninnikov, D. Shtansky, P.B. Sorokin, and D. Golberg “Nanostructured BN – Mg Composite: Features of Interface Bonding and Mechanical Properties”, Phys. Chem. Chem. Phys. 18 (2016) 965.
- X. Hu, T. Björkman, H. Lipsanen, L. Sun, and A. V. Krasheninnikov, "Solubility of Boron, Carbon, and Nitrogen in Transition Metals: Getting Insight into Trends from First-Principles Calculations" J. Phys. Chem. Lett., 6 (2015) 3263.
- Y.-C. Lin, H.-P. Komsa, C.-H. Yeh, T. Björkman, Z.-Y. Liang, C.-H. Ho, Y.-S. Huang, P.-W. Chiu, A. V. Krasheninnikov, and K. Suenaga, “Single-Layer ReS2: Two-Dimensional Semiconductor with Tunable In-Plane Anisotropy”, ACS Nano 9 (2015) 11249.
- C. Herbig, E. H. Åhlgren, U.A. Schröder, A.J. Martinez-Galera, M.A. Arman, J. Kotakoski, J. Knudsen, A. V. Krasheninnikov, and T. Michely, "Xe Irradiation of Graphene on Ir(111): From Trapping to Blistering” Phys. Rev. B 92 (2015) 085429.
- M. M. Ervasti, Z. Fan, A. Uppstu, A. V. Krasheninnikov, and A. Harju "Silicon and silicon-nitrogen impurities in graphene: Structure, energetics, and effects on electronic transport", Phys. Rev. B 92 (2015) 235412.