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  Professor at the Aalto University, Finland.

Publications, presentations and selected recognitions

• More than 80 invited and keynote talks at international conferences/workshops (among them APS, AVS, MRS, EMRS meetings, Gordon Research Conferences, CAARI, COSIRES)
• 240+ publications in refereed journals cited 23,000+ (Web of Science) / 29,500+ (Google Scholar) times   Google Scholar Profile
• H-factor 69 (Web of Science), 77 (Google Scholar)
• HZDR Research Award (Forschungspreis), 2017
• Highly Cited Researcher (Physics) from Clarivate Analytics, 2017-2022
• American Physical Society "Outstanding Referee" 2018

Group members:

• Dr. Mahdi Ghorbani-Asl
• Dr. Silvan Kretschmer
• Dr. Rico Friedrich
• Dr. Francis Davies
• M. Sc. Mitisha Jain
• Tom Barnowsky
• M.Sc. Xuemei Zhang
• Dr. Ilja Chepkasov (DAAD)

Former group members:

• Dr. Sadegh Ghaderzadeh
• M. Sc. Thomas Joseph
• M. Sc. Yidan Wei
• Dr. Karthikeyan Jeyakumar 
• Seyed Hashemi-Petrudi 
• Vladimir Ladygin
• Michael Maslov

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, University of Duisburg-Essen, Technical University of 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.

Recent publications:

2022

• R. Friedrich, M. Ghorbani-Asl, S. Curtarolo, and A. V. Krasheninnikov “Data-driven quest for two-dimensional non-van der Waals materials” Nano Letters 22 (2022) 989–997. DOI: 10.1021/acs.nanolett.1c03841.
• S. Kretschmer, S. Ghaderzadeh, S. Facsko, and A. V. Krasheninnikov “Threshold Ion Energies for Creating Defects in 2D Materials from First-Principles Calculations: Chemical Interactions Are Important”, J. Phys. Chem. Lett. 13 (2022) 514−519. DOI: 10.1021/acs.jpclett.1c03995.
• J. Li, T. Joseph, M. Ghorbani-Asl, S. Kolekar, A. V. Krasheninnikov and M. Batzill “Edge and Point-Defect Induced Electronic and Magnetic Properties in Monolayer PtSe2” Adv. Funct. Mater. 32 (2022) 2110428. DOI: 10.1002/adfm.202110428.
• J. Duan, P. Chava, M. Ghorbani-Asl, Y. Lu, D. Erb, L. Hu, A. Echresh, L. Rebohle, A. Erbe, A. V. Krasheninnikov M. Helm, Y.-J. Zeng, S. Zhou and S. Prucnal, “Self-driven Broadband Photodetector based on MoSe2/FePS3 van der Waals n-p Type-II Heterostructures”, ACS Appl. Mater. Interfaces 14 (2022) 11927−11936. DOI: 10.1021/acsami.1c24308
• J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H.-P. Komsa, and P. Erhart, “Effcient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy”, Adv. Theory Simul. 5 (2022) 202100217. DOI: 10.1002/adts.202100217
• D. Yagodkin, K. Greben, A. Eljarrat, S. Kovalchuk, M. Ghorbani-Asl, M Jain, S. Kretschmer, N. Severin, J. P. Rabe, A. V. Krasheninnikov, C. T. Koch, and K. I. Bolotin, “Extrinsic localized excitons in patterned 2D semiconductors”, Adv. Func. Mater., 32 (2022) 2203060. DOI: 10.1002/adfm.202203060.

• K. Lasek, M. Ghorbani-Asl, V. Pathirage, A.V. Krasheninnikov, and M. Batzill Controlling stoichiometry in ultrathin van der Waals films: PtTe2, Pt2Te3, Pt3Te4, and Pt2Te2, ACS Nano 16 (2022) 9908 DOI: 10.1021/acsnano.2c04303.

• M.N. Bui, S. Rost, M. Auge, J.-S. Tu, L. Zhou, I. Aguilera, S. Blügel, M. Ghorbani-Asl, A.V. Krasheninnikov, A. Hashemi, H.-P. Komsa, L. Jin, L. Kibkalo, E.N. O’Connell, Q. M. Ramasse, U. Bangert, H.C. Hofsäss, D. Grutzmacher, and B.E. Kardynal, “Low energy ion implantation of Se into MoS2 monolayers”, npj 2D Materials and Applications, 6 (2022) 42. DOI: 10.1038/s41699-022-00318-4.

• I.V. Chepkasov, J.H. Smet, and A.V. Krasheninnikov, “Single- and Multi-Layers of Alkali Metal Atoms Inside Graphene/MoS2 Heterostructures: a Systematic First-Principles Study”, J. Phys. Chem. C, XX (2022) XX. DOI: 10.1021/acs.jpcc.2c03749

• J. Köster, A. Storm, M. Ghorbani-Asl, S. Kretschmer, T.E. Gorelik, A.V. Krasheninnikov, and U. Kaiser “Structural and Chemical Modifications of Few-Layer Transition Metal Phosphorous Trisulfides by Electron Irradiation”, J. Phys. Chem. C, XX (2022) XX. DOI: 10.1021/acs.jpcc.2c03800.

• Z. Gan, I. Paradisanos, A. Estrada-Real, J. Picker, E. Najafidehaghani, F. Davies, C. Neumann, C. Robert, P. Wiecha, K. Watanabe, T. Taniguchi, X. Marie, J. Biskupek, M. Mundszinger, R. Leiter, U. Kaiser. A.V. Krasheninnikov, B. Urbaszek, A. George, A. Turchanin “One pot chemical vapor deposition of high optical quality large area monolayer Janus transition metal dichalcogenides, Advanced Materials (2022) in press. 10.1002/adma.202205226.

• A. P. Balan, A.B. Puthirath, G. Costin, S. Roy, E. F. Oliveira, M. A. S. R. Saadi, V. Sreepal, R. Friedrich, A. Biswas, S. Bhattacharyya, S.A. Iyengar, N. Chakingal, S.K. Saju, S. C. Pardo, D.S. Galvao, A. Krasheninnikov, R. Vajtai, R.R. Nair, and P.M. Ajayan, “Non-van der Waals quasi- 2D materials; Recent Advances in Synthesis, Emergent Properties and Applications”, “Materials Today” (2022) in press. DOI: 10.1016/j.mattod.2022.07.007.

2021

• Y.-C. Lin, J. Karthikeyan, Y.-P. Chang, S. Li, S. Kretschmer, H.-P. Komsa, P.-W. Chiu, A.V. Krasheninnikov, and K. Suenaga “Formation of highly doped nanostripes in 2D transition metal dichalcogenides via dislocation climb mechanism”, Adv. Mater. 33 (2021) 2007819. DOI: 10.1002/adma.202007819.
• T. Joseph, M. Ghorbani-Asl, M. Batzill, A. V. Krasheninnikov, “Water dissociation and association on mirror twin boundaries in two-dimensional MoSe2: insights from density functional theory calculations”, Nanoscale Advances 3 (2021) 6992-7001. DOI: 10.1039/D1NA00429H.
• M. Fischer, J.M. Caridad, A. Sajid, S. Ghaderzadeh, M. Ghorbani-Asl, L. Gammelgaard, P. Bøggild, K. S. Thygesen, A.V. Krasheninnikov, S. Xiao, M. Wubs, and N. Stenger, “Controlled generation of luminescent centres in hexagonal boron nitride by irradiation engineering” Sci. Adv.  7 (2021) eabe7138.
• Y.‐C. Lin, A. Motoyama, S. Kretschmer, S. Ghaderzadeh, M. Ghorbani‐Asl, Y. Araki, A. V. Krasheninnikov, H. Ago, K. Suenaga, “Polymorphic Phases of Metal Chlorides in the Confined 2D Space of Bilayer Graphene” Adv. Mater. 33 (2021) 2105898. DOI: 10.1002/adma.202105898.
• J. Shang, X. Tang, Y. Gu, A.V. Krasheninnikov, S. Picozzi, C. Chen, and L. Kou “Robust Magnetoelectric Effect in Decorated Graphene/In2Se3 Heterostructure” ACS Appl. Mater. Interfaces 13 (2021) 3033−3039.
• J. Li, T. Joseph, M. Ghorbani-Asl, S. Kolekar, A.V. Krasheninnikov, and M. Batzill, “Mirror twin boundaries in MoSe2 monolayers as one dimensional nanotemplates for selective water adsorption”, Nanoscale 13 (2021) 1038–1047.
• J. Köster, M. Ghorbani-Asl, H.-P. Komsa, T. Lehnert, S. Kretschmer, A.V. Krasheninnikov, and U. Kaiser “Defect Agglomeration and Electron Beam-Induced Local Phase Transformations in Single-Layer MoTe₂” J. Phys. Chem. C 125 (2021) 13601−13609.
• S. Ghaderzadeh, S. Kretschmer, M. Ghorbani-Asl, G. Hlawacek. and A.V. Krasheninnikov, “Atomistic Simulations of Defect Production in Monolayer and Bulk Hexagonal Boron Nitride under Low- and High-Fluence Ion Irradiation”, Nanomaterials 11 (2021) 1214. DOI: 10.3390/nano1105121.
• Q. Yang, X. Hu, X. Shen, A.V. Krasheninnikov, Z. Chen, and L. Sun “Enhancing Ferromagnetism and Tuning Electronic Properties of CrI3 Monolayers by Adsorption of Transition-Metal Atoms” ACS Appl. Mater. Interfaces 13 (2021) 21593−21601. DOI: 10.1021/acsami.1c01701.
• S. Prucnal, A. Hashemi, M. Ghorbani-Asl, R. Hübner, J. Duan, Y. Wei, D. Sharma, D. R. T. Zahn, R. Ziegenrücker, U. Kentsch, A.V. Krasheninnikov, M. Helm, and S. Zhou “Chlorine doping of MoSe2 flakes by ion implantation”, Nanoscale13 (2021) 5834-5846. DOI: 10.1039/d0nr08935d.
• A Hashemi, C. Linderälv, A. V. Krasheninnikov, T. Ala-Nissilä, P. Erhart, and H.-P. Komsa “Photoluminescence Lineshapes for Defect Centers in Silicon Carbide from First-Principles Calculations” Phys. Rev. B 103 (2021) 125203. DOI: 10.1103/PhysRevB.103.125203. 
• L. Liu, X. Hu, Y. Wang, A. V. Krasheninnikov, Z. Chen, L. Sun “Tunable electronic properties and enhanced ferromagnetism in Cr2Ge2Te6 monolayer by strain engineering” Nanotechnology 32 (2021) 485408. DOI: 10.1088/1361-6528/ac1a94.
• J. Duan, P. Chava, M. Ghorbani‐Asl, D. Erb, L. Hu, A. V. Krasheninnikov, H. Schneider, L. Rebohle, A. Erbe, M. Helm, Y.‐J. Zeng, S. Zhou, S. Prucnal “Enhanced Trion Emission in Monolayer MoSe2 by Constructing a Type‐I Van Der Waals Heterostructure” Adv. Funct. Mater. (2021) 2104960. DOI: 10.1002/adfm.202104960.
• J. Li, S. Kolekar, M. Ghorbani-Asl, T. Lehnert, J. Biskupek, U. Kaiser, A. V. Krasheninnikov, and M. Batzill, “Layer-Dependent Band Gaps of Platinum Dichalcogenides” ACS Nano 15 (2021) 13249−13259. DOI: 10.1021/acsnano.1c02971.
• T. Lehnert, S. Kretschmer, F. Bräuer, A. V. Krasheninnikov, U. Kaiser, “Quasi-Two-Dimensional NaCl Crystals Encapsulated Between Graphene Sheets and their Decomposition under the Electron Beam”, Nanoscale 13 (2021) 19626. DOI: 10.1039/D1NR04792B.
• N. Hassani, M. Ghorbani-Asl, B. Radha, M. Drndić, A. V. Krasheninnikov, and Mehdi Neek-Amal, “Gas Permeability and Selectivity of a Porous WS2 Monolayer”, J. Phys. Chem. C 125 (2021) 25055−25066. DOI: 10.1021/acs.jpcc.1c06894
• H. Zhong, M. Wang, M. Ghorbani-Asl, J. Zhang, K. H. Ly, Z. Liao, G. Chen, Y. Wei, B.P. Biswal, E. Zschech, I.M. Weidinger, A. V. Krasheninnikov, R. Dong, X. Feng, “Boosting the Electrocatalytic Conversion of Nitrogen to Ammonia on Metal-Phthalocyanine-based Two-Dimensional Conjugated Covalent Organic Frameworks”, J. Amer. Chem. Soc. 143 (2021) 19992−20000.. DOI: 10.1021/jacs.1c11158.
• J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H.-P. Komsa, and P. Erhart, “Effcient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy”, Adv. Theory Simul. XX (2021) 202100217. DOI: 10.1002/adts.202100217.

2020

• A.V. Krasheninnikov "Are two-dimensional materials radiation tolerant? "  Nanoscale Horizons, 5 (2020) 1447-1452.
• 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 75 (2020) 104927.
• 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) 32 (2020) 365305.
• 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. 
• S. Ghaderzadeh, V. Ladygin, M. Ghorbani-Asl, G. Hlawacek, M. Schleberger, and A. V. Krasheninnikov “Freestanding and Supported MoS2 Monolayers under Cluster Irradiation: Insights from Molecular Dynamics Simulations” ACS Appl. Mater. Interfaces 12 (2020) 37454−37463.
• 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.
• C. Murray, C. van Efferen, W. Jolie, J.A. Fischer, J. Hall, A. Rosch, A. V. Krasheninnikov, , H.-P. Komsa, and T. Michely “Band Bending and Valence Band Quantization at Line Defects in MoS2”, ACS Nano 14 (2020) 9176–9187.
• 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) 6 (2020) 59.
• X. Hu, Y. Zhao, X. Shen, A. V. Krasheninnikov, Z. Chen, and L. Sun “Enhanced Ferromagnetism and Tunable Magnetism in Fe3GeTe2 Monolayer by Strain Engineering” ACS Appl. Mater. Interfaces,12 (2020) 26367−26373.
• 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.

More publications can be found here.