Publications - Atomistic Simulations of irradiation-induced Phenomena

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

Selected recent publications:

2024

F.H. Davies, K. Mehlich, C. Busse, and A.V. Krasheninnikov, “What governs the atomic structure of the interface between 2D transition metal dichalcogenides in lateral heterostructures?” 2D Materials 11 (2024) 015003. DOI: 10.1088/2053-1583/ad00ca.
J. Köster, S. Kretschmer, A. Storm, F. Rasper, M. K. Kinyanjui, A.V. Krasheninnikov, and U. Kaiser, “Phase transformations in single-layer MoTe2 stimulated by electron irradiation and annealing”, Nanotechnology 35 (2024) 145301. DOI 10.1088/1361-6528/ad15bb.
P. Aleksa, M. Ghorbani-Asl, S. Iqbal, M.A. Martuza, A. Bremerich, D. Wilks, J. Cai, T. Chagas, R. Ohmann, A.V. Krasheninnikov, C. Busse “Transition from fractal-dendritic to compact islands for the 2D-ferroelectric SnSe on graphene/Ir(111)” Nanotechnology 35 (2024) 175707. DOI: 10.1088/1361-6528/ad2156.
T. Barnowsky, S. Curtarolo, A.V. Krasheninnikov, T. Heine, and R. Friedrich, “Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation” Nano Lett. 24 (2024) 3874–3881. DOI: 10.1021/acs.nanolett.3c04777.
C. Jin, X. Tang, Q. Sun, C. Mu, A.V. Krasheninnikov, and L. Kou, “Robust Magnetoelectric Coupling in FeTiO3/Ga2O3 Non-van der Waals Heterostructures”, J. Phys. Chem. Lett. 15 (2024) 2650–2657. DOI: 10.1021/acs.jpclett.4c00029.
F. Davies and A.V. Krasheninnikov “Chains of atoms embedded into transition metal dichalcogenides as one-dimensional magnetic half metals” Phys. Rev. B, XX (2024) XXXXX (accepted).
P. Santra, S. Ghaderzadeh, M. Ghorbani-Asl, H.-P. Komsa, E. Besley, and A.V. Krasheninnikov, “Strain-modulated defect engineering of 2D materials” npj 2D Materials and Applications, XX (2024) XXX (accepted).

2023

A. Storm, J. Köster, M. Ghorbani-Asl, S. Kretschmer, T.E. Gorelik, A.V. Krasheninnikov, and U. Kaiser, “Structural transformations in few-layer MnPSe3 stimulated by thermal annealing and electron irradiation”, J. Phys. Chem. C 127 (2023) 24713–24723. DOI: 10.1021/acs.jpcc.3c07112.
Q. Liu, Y.-C. Lin, S. Kretschmer, M. Ghorbani-Asl, P. Solís-Fernández, M.-D. Siao, P.-W. Chiu, H. Ago, A.V. Krasheninnikov, and K. Suenaga “Molybdenum Chloride Nanostructures with Giant Lattice Distortions Intercalated into Bilayer Graphene”, ACS Nano 17 (2023) 23659−23670. DOI: 10.1021/acsnano.3c06958.
A. Niggas, L. Fischer, S. Kretschmer, M. Werl, H. Biber, C. Speckmann, N. McEvoy, J. Kotakoski, F. Aumayr, A.V. Krasheninnikov, and R.A. Wilhelm, “Charge-exchange dependent energy loss of H and He in freestanding monolayers of graphene and MoS2”, Phys. Rev. A 108 (2023) 062823. DOI: 10.1103/PhysRevA.108.062823.
K. Höflich, G. Hobler, F.I. Allen, T. Wirtz, G. Rius, A.V. Krasheninnikov, M. Schmidt, I. Utke, N. Klingner, M. Osenberg, L. McElwee-White, R. Córdoba, F. Djurabekova, I. Manke, P. Moll, M. Manoccio, J. M. De Teresa, L. Bischoff, J. Michler, O. De Castro, A. Delobbe, P. Dunne, O.V. Dobrovolskiy, N. Freese, A. Gölzhäuser, P. Mazarov, W. Möller, F. Pérez-Murano, P. Philipp, F. Vollnhals, G. Hlawacek. “Roadmap for focused ion beam technologies”, Applied Physics Reviews 10 (2023) 1041311. DOI: 10.1063/5.0162597.
M. Titze, J.D. Poplawsky, S. Kretschmer, A.V. Krasheninnikov, B.L. Doyle, E.S. Bielejec, G. Hobler. and A. Belianinov, “Measurement and Simulation of Ultra-Low-Energy Ion–Solid Interaction Dynamics” Micromachines 14 (2023) 1884. DOI: 10.3390/mi14101884.
F. Long, M. Ghorbani-Asl, K. Mosina, Y. Li, K. Lin, F. Ganss, R. Hübner, Z. Sofer, F. Dirnberger, A. Kamra, A.V. Krasheninnikov, S. Prucnal, M. Helm, and S. Zhou, “Ferromagnetic interlayer coupling in CrSBr crystals irradiated by ions”, Nano Letters 23 (2023) 8468-8473. DOI: 10.1021/acs.nanolett.3c01920.
M.N. Bui, S. Rost, M. Auge, L. Zhou, C. Friedrich, S. Blügel, S. Kretschmer, A.V. Krasheninnikov, K. Watanabe, T. Taniguchi, H.C. Hofsäss, D. Grützmacher, and B.E. Kardynał, “Optical Properties of MoSe2 Monolayer Implanted with Ultra-Low- Energy Cr Ions”, ACS Appl. Mater. Interfaces 2023, 15, 35321−35331. DOI: 10.1021/acsami.3c05366.
S. Subakti, M. Daqiqshirazi, D. Wolf, M. Linck, F.L. Kern, M. Jain, S. Kretschmer, A.V. Krasheninnikov, T. Brumme, and A. Lubk, “Holographic Electrostatic Potential Mapping of Structural and Electronic Reconstruction at Edges and Steps of h-BN”, Phys. Rev. Res. 5 (2023) 033137. DOI: 10.1103/PhysRevResearch.5.033137.
I.V. Chepkasov and A.V. Krasheninnikov, “Tetracene crystals as promising anode material for alkali metal ion batteries” Carbon 213 (2023) 118190. DOI: 10.1016/j.carbon.2023.118190.
V. Sheina, G. Lang, V. Stolyarov, V. Marchenkov, S. Naumov, A. Perevalova, J.-C. Girard, G. Rodary C. David, L.R. Sop, D. Pierucci A. Ouerghi, J.-L. Cantin, B. Leridon, M. Ghorbani-Asl, A.V. Krasheninnikov, and H. Aubin, “Hydrogenic spin-valley states of the bromine donor in 2H-MoTe2”, Communications Physics 6 (2023) 135. DOI: 10.1038/s42005-023-01244-7.
L. Skopinski, S. Kretschmer, P. Ernst, M. Herder, L. Madauß, L. Breuer, A.V. Krasheninnikov, and M. Schleberger, “Velocity distributions of particles sputtered from supported two-dimensional MoS2 during highly charged ion irradiation”, Phys. Rev. B 107 (2023) 075418. DOI: 10.1103/PhysRevB.107.075418
Y. Hu, X. Hu, Y. Wang, C. Lu, A.V. Krasheninnikov, Z. Chen, and L. Sun, “Suppressed Fermi Level Pinning and Wide-Range Tunable Schottky Barrier in CrX3 (X = I, Br)/2D Metal Contacts J. Phys. Chem. Lett. 14 (2023) 2807-2815. DOI: 10.1021/acs.jpclett.3c00354.
J. Li, M. Ghorbani-Asl, K. Lasek, V. Pathirage, A.V. Krasheninnikov, and M. Batzill, ”A van der Waals Heterostructure with an Electronically Textured Moiré Pattern: PtSe2/PtTe2” ACS Nano 17 (2023) 5913–5920. DOI: 10.1021/acsnano.2c12879.
A. Storm, J. Köster, M. Ghorbani-Asl, S. Kretschmer, T.E. Gorelik, M.K. Kinyanjui, A.V. Krasheninnikov, and Ute Kaiser. “Electron-Beam- and Thermal-Annealing-Induced Structural Transformations in Few-Layer MnPS3”, ACS Nano 17 (2023) 4250−4260. DOI: 10.1021/acsnano.2c05895.
M. Lunardon, T. Kosmala, M. Ghorbani-Asl, A.V. Krasheninnikov, S. Kolekar, C. Durante, M. Batzill, S. Agnoli, and G. Granozzi “Catalytic Activity of Defect-Engineered Transition Me tal Dichalcogenides Mapped with Atomic-Scale Precision by Electrochemical Scanning Tunneling Microscopy”, ACS Energy Lett. 8 (2023) 972−980. DOI: 10.1002/pssr.202200292.
V. Pathirage, K. Lasek, A.V. Krasheninnikov, H.P. Komsa, M. Batzill “Mirror twin boundaries in WSe2 induced by vanadium doping”, Materials Today Nano 22 (2023) 100314. DOI: 10.1016/j.mtnano.2023.100314.
T. Barnowsky, A.V. Krasheninnikov, R. Friedrich, “A New Group of Two-Dimensional Non-van der Waals Materials with Ultra Low Exfoliation Energies,” Advanced Electronic Materials 9 (2023) 2201112. DOI: 10.1002/aelm.202201112.
X. Zhang, M. Ghorbani-Asl, Y. Zhang, and A.V. Krasheninnikov, “Quasi-2D FCC lithium crystals inside defective bi-layer graphene: insights from first-principles calculations”, Materials Today Energy (2023) 34 (2023) 101293. DOI: 10.1016/j.mtener.2023.101293.

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 126 (2022) 15558–15564. 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 126 (2022) 15446–15455. 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 "Chemical Vapor Deposition of High-Optical-Quality Large-Area Monolayer Janus Transition Metal Dichalcogenides”, Advanced Materials 34 (2022) 2205226. 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 58 (2022) 164. DOI: 10.1016/j.mattod.2022.07.007.
M. Jain, S. Kretschmer, K. Höflich, J. M. J. Lopes, and A.V. Krasheninnikov. “Atomistic Simulations of Defects Production under Ion Irradiation in Epitaxial Graphene on SiC”, PSS RRL 17 (2022) 202200292. DOI: 10.1002/pssr.202200292.
K. Lasek, J. Li, M. Ghorbani-Asl, S. Khatun, O. Alanwoko, V. Pathirage, A.V. Krasheninnikov, and M. Batzill, “Formation of In-Plane Semiconductor−Metal Contacts in 2D Platinum Telluride by Converting PtTe2 to Pt2Te2”, Nano Letters 22 (2022) 9571–9577. DOI: 10.1021/acs.nanolett.2c03715.

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.

2019

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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.

2018

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.
H.-P. Komsa, N. Berseneva, A. V. Krasheninnikov, and R.M. Nieminen, “Erratum: Charged point defects in the flatland: Accurate formation energy calculations in two-dimensional materials”, PRX 8 (2018) 039902(E).
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.

2017

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.

2016

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.

2015

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.