Quantum theory of electronic excitation and sputtering by transmission electron microscopy

Yoshimura, Anthony; Lamparski, Michael; Giedt, Joel; Lingerfelt, David; Jakowski, Jacek; Ganesh, Panchapakesan; Yu, Tao; Sumpter, Bobby G.; Meunier, Vincent

doi:10.1039/D2NR01018F

Quantum theory of electronic excitation and sputtering by transmission electron microscopy

Journal Article · Wed Jan 18 23:00:00 EST 2023 · Nanoscale

DOI:https://doi.org/10.1039/D2NR01018F· OSTI ID:1872501

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Lawrence Livermore National Laboratory, Livermore, CA 94550, USA, Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, NY 12180, USA
Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, NY 12180, USA
Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
Department of Chemistry, University of North Dakota, Grand Forks, ND 58202, USA
Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, NY 12180, USA, Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180, USA

Combining quantum electrodynamics with density functional theory, we model electronic excitation and sputtering by beam electrons in two-dimensional materials. Electronic excitations can drastically increase the sputtering rates in these materials.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: NONE; SC0014664; AC52-07NA27344; AC05-00OR22725

OSTI ID:: 1872501

Alternate ID(s):: OSTI ID: 1872852

Journal Information:: Nanoscale, Journal Name: Nanoscale Journal Issue: 3 Vol. 15; ISSN NANOHL; ISSN 2040-3364

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (53)

Electronically Nonadiabatic Structural Transformations Promoted by Electron Beams Lingerfelt, David B.; Ganesh, Panchapakesan; Jakowski, Jacek Advanced Functional Materials, Vol. 29, Issue 52 https://doi.org/10.1002/adfm.201901901	journal	June 2019
2D AlN Layers Sandwiched Between Graphene and Si Substrates Wang, Wenliang; Zheng, Yulin; Li, Xiaochan Advanced Materials, Vol. 31, Issue 2 https://doi.org/10.1002/adma.201803448	journal	November 2018
Zur Theorie des Durchgangs schneller Korpuskularstrahlen durch Materie Bethe, H. Annalen der Physik, Vol. 397, Issue 3 https://doi.org/10.1002/andp.19303970303	journal	January 1930
Zur Theorie des Durchgangs schneller Elektronen durch Materie Møller, Chr. Annalen der Physik, Vol. 406, Issue 5 https://doi.org/10.1002/andp.19324060506	journal	January 1932
Electronic Properties of Bulk and Monolayer TMDs: Theoretical Study Within DFT Framework (GVJ-2e Method) Gusakova, Julia; Wang, Xingli; Shiau, Li Lynn physica status solidi (a), Vol. 214, Issue 12 https://doi.org/10.1002/pssa.201700218	journal	September 2017
Relativistic collisions: The work of Christian M�ller in the early 1930s Kragh, Helge Archive for History of Exact Sciences, Vol. 43, Issue 4 https://doi.org/10.1007/BF00374762	journal	January 1992
M�ller scattering: a neglected application of early quantum electrodynamics Roqu�, Xavier Archive for History of Exact Sciences, Vol. 44, Issue 3 https://doi.org/10.1007/BF00377049	journal	January 1992
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Material proposal for 2D indium oxide Kakanakova-Georgieva, Anelia; Giannazzo, Filippo; Nicotra, Giuseppe Applied Surface Science, Vol. 548 https://doi.org/10.1016/j.apsusc.2021.149275	journal	May 2021
Optimization algorithm for the generation of ONCV pseudopotentials Schlipf, Martin; Gygi, François Computer Physics Communications, Vol. 196 https://doi.org/10.1016/j.cpc.2015.05.011	journal	November 2015
Inelastic electron irradiation damage in hexagonal boron nitride Cretu, Ovidiu; Lin, Yung-Chang; Suenaga, Kazutomo Micron, Vol. 72 https://doi.org/10.1016/j.micron.2015.02.002	journal	May 2015
Basic questions related to electron-induced sputtering in the TEM Egerton, R. F.; McLeod, R.; Wang, F. Ultramicroscopy, Vol. 110, Issue 8 https://doi.org/10.1016/j.ultramic.2009.11.003	journal	July 2010
Control of radiation damage in the TEM Egerton, R. F. Ultramicroscopy, Vol. 127 https://doi.org/10.1016/j.ultramic.2012.07.006	journal	April 2013
Ultrafast Electron and Hole Relaxation Pathways in Few-Layer MoS ₂ Nie, Zhaogang; Long, Run; Teguh, Jefri S. The Journal of Physical Chemistry C, Vol. 119, Issue 35 https://doi.org/10.1021/acs.jpcc.5b05048	journal	August 2015
Formation of Defects in Two-Dimensional MoS ₂ in the Transmission Electron Microscope at Electron Energies below the Knock-on Threshold: The Role of Electronic Excitations Kretschmer, Silvan; Lehnert, Tibor; Kaiser, Ute Nano Letters, Vol. 20, Issue 4 https://doi.org/10.1021/acs.nanolett.0c00670	journal	March 2020
Constrained Density Functional Theory Kaduk, Benjamin; Kowalczyk, Tim; Van Voorhis, Troy Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200148b	journal	November 2011
Exciton Radiative Lifetimes in Two-Dimensional Transition Metal Dichalcogenides Palummo, Maurizia; Bernardi, Marco; Grossman, Jeffrey C. Nano Letters, Vol. 15, Issue 5 https://doi.org/10.1021/nl503799t	journal	March 2015
Selective Sputtering and Atomic Resolution Imaging of Atomically Thin Boron Nitride Membranes Meyer, Jannik C.; Chuvilin, Andrey; Algara-Siller, Gerardo Nano Letters, Vol. 9, Issue 7 https://doi.org/10.1021/nl9011497	journal	July 2009
Exciton Dynamics in Suspended Monolayer and Few-Layer MoS ₂ 2D Crystals Shi, Hongyan; Yan, Rusen; Bertolazzi, Simone ACS Nano, Vol. 7, Issue 2 https://doi.org/10.1021/nn303973r	journal	January 2013
Isotope analysis in the transmission electron microscope Susi, Toma; Hofer, Christoph; Argentero, Giacomo Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms13040	journal	October 2016
Photocarrier relaxation pathway in two-dimensional semiconducting transition metal dichalcogenides Kozawa, Daichi; Kumar, Rajeev; Carvalho, Alexandra Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5543	journal	July 2014
Three-fold rotational defects in two-dimensional transition metal dichalcogenides Lin, Yung-Chang; Björkman, Torbjörn; Komsa, Hannu-Pekka Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7736	journal	April 2015
Direct band-gap crossover in epitaxial monolayer boron nitride Elias, C.; Valvin, P.; Pelini, T. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10610-5	journal	June 2019
Quantifying transmission electron microscopy irradiation effects using two-dimensional materials Susi, Toma; Meyer, Jannik C.; Kotakoski, Jani Nature Reviews Physics, Vol. 1, Issue 6 https://doi.org/10.1038/s42254-019-0058-y	journal	May 2019
First-principles simulation of local response in transition metal dichalcogenides under electron irradiation Yoshimura, Anthony; Lamparski, Michael; Kharche, Neerav Nanoscale, Vol. 10, Issue 5 https://doi.org/10.1039/C7NR07024A	journal	January 2018
Nanoscale phenomena ruling deposition and intercalation of AlN at the graphene/SiC interface Kakanakova-Georgieva, Anelia; Gueorguiev, Gueorgui K.; Sangiovanni, Davide G. Nanoscale, Vol. 12, Issue 37 https://doi.org/10.1039/D0NR04464D	journal	January 2020
Two-dimensional wide band-gap nitride semiconductor GaN and AlN materials: properties, fabrication and applications Wang, Zhongxin; Wang, Guodong; Liu, Xintong Journal of Materials Chemistry C, Vol. 9, Issue 48 https://doi.org/10.1039/D1TC04022G	journal	January 2021
The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set Paier, Joachim; Hirschl, Robin; Marsman, Martijn The Journal of Chemical Physics, Vol. 122, Issue 23 https://doi.org/10.1063/1.1926272	journal	June 2005
Ab initio Ehrenfest dynamics Li, Xiaosong; Tully, John C.; Schlegel, H. Bernhard The Journal of Chemical Physics, Vol. 123, Issue 8 https://doi.org/10.1063/1.2008258	journal	August 2005
Low-temperature photocarrier dynamics in monolayer MoS ₂ Korn, T.; Heydrich, S.; Hirmer, M. Applied Physics Letters, Vol. 99, Issue 10 https://doi.org/10.1063/1.3636402	journal	September 2011
Nature of exciton transitions in hexagonal boron nitride Li, J.; Cao, X. K.; Hoffman, T. B. Applied Physics Letters, Vol. 108, Issue 12 https://doi.org/10.1063/1.4944696	journal	March 2016
Electron radiation damage mechanisms in 2D MoSe ₂ Lehnert, T.; Lehtinen, O.; Algara–Siller, G. Applied Physics Letters, Vol. 110, Issue 3 https://doi.org/10.1063/1.4973809	journal	January 2017
Electron beam-induced nanopores in Bernal-stacked hexagonal boron nitride Dogan, Mehmet; Gilbert, S. Matt; Pham, Thang Applied Physics Letters, Vol. 117, Issue 2 https://doi.org/10.1063/5.0010891	journal	July 2020
Irradiation effects in carbon nanostructures Banhart, Florian Reports on Progress in Physics, Vol. 62, Issue 8 https://doi.org/10.1088/0034-4885/62/8/201	journal	July 1999
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Total Cross Sections for Inelastic Scattering of Charged Particles by Atoms and Molecules. I. A Sum Rule for the Bethe Cross Sections and Its Application to the Helium Atom Inokuti, Mitio; Kim, Yong-Ki; Platzman, Robert L. Physical Review, Vol. 164, Issue 1 https://doi.org/10.1103/PhysRev.164.55	journal	December 1967
The Coulomb Scattering of Relativistic Electrons by Nuclei McKinley, William A.; Feshbach, Herman Physical Review, Vol. 74, Issue 12 https://doi.org/10.1103/PhysRev.74.1759	journal	December 1948
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Linear optical properties in the projector-augmented wave methodology Gajdoš, M.; Hummer, K.; Kresse, G. Physical Review B, Vol. 73, Issue 4 https://doi.org/10.1103/PhysRevB.73.045112	journal	January 2006
Implementation and performance of the frequency-dependent G W method within the PAW framework Shishkin, M.; Kresse, G. Physical Review B, Vol. 74, Issue 3 https://doi.org/10.1103/PhysRevB.74.035101	journal	July 2006
Electron knock-on damage in hexagonal boron nitride monolayers Kotakoski, J.; Jin, C. H.; Lehtinen, O. Physical Review B, Vol. 82, Issue 11 https://doi.org/10.1103/PhysRevB.82.113404	journal	September 2010
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195131	journal	May 2011
Optimized norm-conserving Vanderbilt pseudopotentials Hamann, D. R. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085117	journal	August 2013
Fabrication of a Freestanding Boron Nitride Single Layer and Its Defect Assignments Jin, Chuanhong; Lin, Fang; Suenaga, Kazu Physical Review Letters, Vol. 102, Issue 19 https://doi.org/10.1103/PhysRevLett.102.195505	journal	May 2009
Accurate Measurement of Electron Beam Induced Displacement Cross Sections for Single-Layer Graphene Meyer, Jannik C.; Eder, Franz; Kurasch, Simon Physical Review Letters, Vol. 108, Issue 19 https://doi.org/10.1103/PhysRevLett.108.196102	journal	May 2012
Two-Dimensional Transition Metal Dichalcogenides under Electron Irradiation: Defect Production and Doping Komsa, Hannu-Pekka; Kotakoski, Jani; Kurasch, Simon Physical Review Letters, Vol. 109, Issue 3 https://doi.org/10.1103/PhysRevLett.109.035503	journal	July 2012
Carrier and Polarization Dynamics in Monolayer MoS 2 Lagarde, D.; Bouet, L.; Marie, X. Physical Review Letters, Vol. 112, Issue 4 https://doi.org/10.1103/PhysRevLett.112.047401	journal	January 2014
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Engineering and modifying two-dimensional materials by electron beams Zhao, Xiaoxu; Kotakoski, Jani; Meyer, Jannik C. MRS Bulletin, Vol. 42, Issue 09 https://doi.org/10.1557/mrs.2017.184	journal	September 2017
Bridging nano-optics and condensed matter formalisms in a unified description of inelastic scattering of relativistic electron beams Lourenço-Martins, Hugo; Lubk, Axel; Kociak, Mathieu SciPost Physics, Vol. 10, Issue 2 https://doi.org/10.21468/SciPostPhys.10.2.031	journal	January 2021

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