Publications - Atomistic Simulations of irradiation-induced Phenomena

Reprints of recent publications of the group leader can be found at here.

Selected recent publications:

  • I.V. Chepkasov, M. Ghorbani-Asl, Z.I. Popov, J.H. Smet, and A.V. Krasheninnikov “Alkali metals inside bi-layer graphene and MoS2: insights from first-principles calculations”, Nano Energy (2020) accepted.
  • Q. Yang, L. Kou, X. Hu, Y. Wang, C. Lu, A.V. Krasheninnikov, and L. Sun “Strain robust spin gapless semiconductors/half-metals in transition metal embedded MoSe2 monolayer” Journal of Physics: Condensed Matter (2020) accepted, DOI: 10.1088/1361-648X/ab9052
  • Z. Shang, A. Hashemi, Y. Berencén, H.-P. Komsa, P. Erhart, S. Zhou, M. Helm, A. V. Krasheninnikov, and G. V. Astakhov “Local vibrational modes of Si vacancy spin qubits in SiC”, Phys. Rev. B, 101 (2020) 144109.
  • Z. Kou, A. Hashemi, M. Puska, A.V.  Krasheninnikov, and H.-P. Komsa, “Simulating Raman spectra by combining first-principles and empirical potential approaches with application to defective MoS2", npj Computational Materials (2020) accepted.
  • S. Kretschmer, T. Lehnert, U. Kaiser, and A. V. Krasheninnikov, “Formation of defects in two-dimensional MoS2 in the transmission electron microscope at electron energies below the knock-on threshold: the role of electronic excitations” Nano Letters 20 (2020) 2865. 
  • B. Mohanty, Y. Wei, M. Ghorbani-Asl, A.V. Krasheninnikov, P. Rajput, B. K. Jena,”Revealing the defect-dominated oxygen evolution activity of hematene” Journal of Materials Chemistry A 8 (2020) 6709.
  • H. Zhong, M. Ghorbani-Asl, K. Ly, J. Zhang, J. Ge, M. Wang, Z. Liao, D. Makarov, E. Zschech, E. Brunner, I. Weidinger, J. Zhang, A.V. Krasheninnikov, S. Kaskel, R. Dong, and X. Feng "Synergistic Electroreduction of Carbon Dioxide to Carbon Monoxide on Bimetallic Layered Conjugated Metal-Organic Frameworks" Nature Communication 11 (2020) 1409.
  • P. Valerius, S. Kretschmer, B.V Senkovskiy, S. Wu1, J. Hall, A. Herman, N. Ehlen, M. Ghorbani-Asl, A. Grüneis, A.V Krasheninnikov, and T. Michely, “Reversible crystalline-to-amorphous phase transformation in monolayer MoS2 under grazing ion irradiation”, 2D Mater. 7 (2020) 025005.
  • S. Ghaderzadeh, M. Ghorbani-Asl, S. Kretschmer, G. Hlawacek, and A.V. Krasheninnikov, “Channeling effects in gold nanoclusters under He ion irradiation: insights from molecular dynamics simulations” Nanotechnology 31 (2020) 035302.
  • T. Joseph, M. Ghorbani-Asl, A. G. Kvashnin, K. V. Larionov, Z. I. Popov, P. B. Sorokin, and A.V. Krasheninnikov, “Nonstoichiometric Phases of Two-Dimensional Transition-Metal Dichalcogenides: From Chalcogen Vacancies to Pure Metal Membranes” J. Phys. Chem. Lett., 10 (2019) 6492-6498.
    P. K. Gogoi, Y.-C. Lin, R. Senga, H.-P. Komsa, S. Liang, W. D. Chi, A.V. Krasheninnikov, L.-J. Li, M.B.H. Breese, S.J. Pennycook, A. T. S. Wee, and K. Suenaga, ACS Nano 13 (2019) 9541-9550.
  • J. Karthikeyan, H.-P. Komsa, M. Batzill, and A.V. Krasheninnikov “Which transition metal atoms can be embedded into two-dimensional molybdenum dichalcogenides and add magnetism?” Nano Letters 19 (2019) 4581-4587.
  • L. Balaghi, G. Bussone, R. Grifone, R. Hübner, J. Grenzer, M. Ghorbani-Asl, A.V. Krasheninnikov, H. Schneider, M. Helm, and E. Dimakis “Widely tunable GaAs band gap via strain engineering in core/shell nanowires”, Nature Communications 10 (2019) 2793.
  • W. Ai, L. Kou, X. Hu. Y. Wang, A.V. Krasheninnikov, L. Sun, X. Shen “Enhanced Sensitivity of MoSe2 Monolayer for Gas Adsorption Induced by Electric Field”, J. Phys. Cond. Matt. 31 (2019) 445301.
  • P. M. Coelho, H.-P. Komsa, K. Lasek, V. Kalappattil, J. Karthikeyan, M.-H. Phan, A.V Krasheninnikov, and M. Batzill, “Room temperature ferromagnetism in MoTe2 by post-growth incorporation of vanadium impurities”, Adv. El. Mater. 5 (2019) 1900044.
  • W. Jolie, C. Murray, P.S. Weiß, J. Hall, F. Portner, N. Atodiresei, A.V. Krasheninnikov, C. Busse, H.-P. Komsa, A. Rosch, and T. Michely, “Tomonaga-Luttinger liquid in a box: electrons confined within MoS2 mirror twin boundaries”, Phys. Rev. X 9 (2019) 011055.
  • Ke Xu, A.J. Gabourie, A. Hashemi, Z. Fan, N. Wei, A. B. Farimani, H.-P. Komsa, A.V. Krasheninnikov, E. Pop, and T. Ala-Nissila “Thermal Transport in MoS2 from Molecular Dynamics using Different Empirical Potentials”, Phys. Rev. B 99 (2019) 054303.
  • A. Hashemi, A.V. Krasheninnikov, M. Puska, and H.-P. Komsa, “Efficient method for simulating Raman spectra in large supercells and application to transition metal dichalcogenide alloys”, Phys. Rev. Mater., 3 (2019) 023806.
  • R. Kozubek, M. Tripathi, M. Ghorbani-Asl, S. Kretschmer, L. Madauß, E. Pollmann, M. O’Brien, N. McEvoy, U. Ludacka, T. Susi, G.S. Duesberg, R.A. Wilhelm, A.V. Krasheninnikov, J. Kotakoski, and M. Schleberger “Perforating freestanding molybdenum disulfide monolayers with highly charged ions”, J. Phys. Chem. Lett. 10 (2019) 904.
  • M. K. Kinyanjui, T. Björkman, T. Lehnert, J. Köster, A. Krasheninnikov, and U. Kaiser “Effects of electron beam generated lattice defects on the periodic lattice distortion structure in 1T−TaS2 and 1T−TaSe2 thin layers” Phys. Rev. B 99 (2019) 024101.
  • T. Lehnert, M. Ghorbani-Asl, J. Köster, Z. Lee, A.V. Krasheninnikov, and U. Kaiser “Electron-Beam-Driven Structure Evolution of Single-Layer MoTe2 for Quantum Devices” ACS Appl. Nano Mater. 2 (2019) 3262-3270.
  • M. K. Kinyanjui, T. Björkman, T. Lehnert, J. Köster, A. Krasheninnikov, and U. Kaiser “Effects of electron beam generated lattice defects on the periodic lattice distortion structure in 1T−TaS2 and 1T−TaSe2 thin layers” Phys. Rev. B 99 (2019) 024101.

  • M. Kühne, F. Börrnert, S. Fecher, M. Ghorbani-Asl, J. Biskupek, D. Samuelis, A.V. Krasheninnikov, U. Kaiser, and J.H. Smet, “Reversible superdense ordering of lithium between two graphene sheets “, Nature 564 (2018) 234.

  • P. C. Börner, M. K. Kinyanjui, T. Björkman, T. Lehnert, A. V. Krasheninnikov, and U. Kaiser, “Observation of charge density waves in free-standing 1T-TaSe2 monolayers by transmission electron microscopy”, Appl. Phys. Lett. 113 (2018) 173103.

  • S. Kretschmer, M. Maslov, S. Ghaderzadeh, M. Ghorbani-Asl, G. Hlawacek, and A. V. Krasheninnikov, "Supported Two-Dimensional Materials under Ion Irradiation: the Substrate Governs Defect Production", ACS Applied Materials & Interfaces 10 (2018) 30827.
  • 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 12 (2018) 3975.
  • 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.
  • X. Hu, Y. Wang, X. Shen, A. V. Krasheninnikov, L. Sun and Z. Chen “1T phase as an efficient hole injection layer to TMDs transistors: a universal approach to achieve p-type contacts”, 2D Materials 5 (2018) 031012.

  • A. V. Krasheninnikov, “When defects are not defects” (News & Views article), Nature Materials 17 (2018) 757.

  • N. A. Nebogatikova, I. V. Antonova, S. V. Erohin, D. G. Kvashnin, A. Olejniczak, V.A. Volodin, A.V. Skuratov, A. V. Krasheninnikov, P.B. Sorokin, and L.A. Chernozatonskii, “Nanostructuring few-layer graphene films with swift heavy ions for electronic application: tuning of electronic and transport properties” Nanoscale 10 (2018) 14499.

  • 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) 9 (2017) 11027.  

  • 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.


Dr. Arkady Krasheninnikov

Head Atomistic simulations of irradiation-induced phenomena
Group Leader
Phone: +49 351 260 3148