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Figure A.1: Energy and angle distribution obtained by Monte Carlo simulations. Distri- bution functions for backscattering/sputtering energy 𝐸1 and angle 𝜃1 for He, Si and O recoils

(from TRIDYN simulations). The relative backscattering energy distribution 𝑝(𝐸1/𝐸0|𝐸0) for

the He ion (a) slightly depends on the incident energy 𝐸0 while the sputtering energy distribu-

tion 𝑝(𝐸1|𝐸0) for Si and O (c,b) show a pronounced dependence on it. The angular distribution

B Bibliography

1Manish Chhowalla, Debdeep Jena, and Hua Zhang. Two-dimensional semiconductors for tran-

sistors. Nat. Rev. Mater., 1(11):16052, 2016.

2Stefano Larentis, Babak Fallahazad, and Emanuel Tutuc. Field-effect transistors and intrinsic

mobility in ultra-thin MoSe2 layers. Appl. Phys. Lett., 101(22):223104, 2012.

3B. Radisavljevic, V. Giacometti, A. Radenovic, J. Brivio, and A. Kis. Single-layer MoS

2 transis-

tors. Nat. Nanotechnol., 6(3):147–150, 2011.

4Steven Chuang, Corsin Battaglia, Angelica Azcatl, Stephen McDonnell, Jeong Seuk Kang, Xing-

tian Yin, Mahmut Tosun, Rehan Kapadia, Hui Fang, Robert M. Wallace, and Ali Javey. MoS2

P-type transistors and diodes enabled by high work function MoO𝑥 contacts. Nano Lett.,

14(3):1337–1342, 2014.

5Branimir Radisavljevic, Michael B. Whitwick, and Andras Kis. Small-signal amplifier based on

single-layer MoS2. Appl. Phys. Lett., 101:043103, 2012.

6Jiangtan Yuan and Jun Lou. Memristor goes two-dimensional. Nat. Nanotechnol., 10(5):389–

390, 2015.

7Oriol Lopez-Sanchez, Dominik Lembke, Metin Kayci, Aleksandra Radenovic, and Andras Kis.

Ultrasensitive photodetectors based on monolayer MoS2. Nat. Nanotechnol., 8(7):497–501,

2013.

8Kin Fai Mak, Changgu Lee, James Hone, Jie Shan, and Tony F. Heinz. Atomically Thin MoS 2:

A New Direct-Gap Semiconductor. Phys. Rev. Lett., 105(13):136805, 2010.

9Jason K. Ellis, Melissa J. Lucero, and Gustavo E. Scuseria. The indirect to direct band gap

transition in multilayered MoS2 as predicted by screened hybrid density functional theory. Appl.

Phys. Lett., 99(26):261908, 2011.

10Yi Zhang, Tay-Rong Chang, Bo Zhou, Yong-Tao Cui, Hao Yan, Zhongkai Liu, Felix Schmitt,

James Lee, Rob Moore, Yulin Chen, Hsin Lin, Horng-Tay Jeng, Sung-Kwan Mo, Zahid Hussain, Arun Bansil, and Zhi-Xun Shen. Direct observation of the transition from indirect to direct bandgap in atomically thin epitaxial MoSe2. Nat. Nanotechnol., 9(2):111–115, 2013.

11Claudia Ruppert, Ozgur Burak Aslan, and Tony F. Heinz. Optical Properties and Band Gap of

Single- and Few-Layer MoTe2 Crystals. Nano Lett., 14(11):6231–6236, 2014.

12Yung Chang Lin, Dumitru O. Dumcenco, Ying Sheng Huang, and Kazu Suenaga. Atomic

mechanism of the semiconducting-to-metallic phase transition in single-layered MoS2. Nat.

Nanotechnol., 9(5):391–396, 2014.

13Suyeon Cho, Sera Kim, Jung Ho Kim, Jiong Zhao, Jinbong Seok, Dong Hoon Keum, Jaeyoon

Baik, Duk-Hyun Choe, K J Chang, Kazu Suenaga, Sung Wng Kim, Young Hee Lee, and Heejun Yang. Phase patterning for ohmic homojunction contact in MoTe2. Science, 349(6248):625–628,

2015.

14Jannik C. Meyer, C. O. Girit, M. F. Crommie, and A. Zettl. Imaging and dynamics of light

atoms and molecules on graphene. Nature, 454(7202):319–322, 2008.

15Hannu-Pekka Komsa, Jani Kotakoski, Simon Kurasch, Ossi Lehtinen, Ute Kaiser, and Arkady V

Krasheninnikov. Two-Dimensional Transition Metal Dichalcogenides under Electron Irradiation: Defect Production and Doping. Phys. Rev. Lett., 109(3):35503, 2012.

16Jannik C. Meyer, Franz Eder, Simon Kurasch, Viera Skakalova, Jani Kotakoski, Hye Jin Park,

Siegmar Roth, Andrey Chuvilin, Sören Eyhusen, Gerd Benner, Arkady V. Krasheninnikov, and Ute Kaiser. Accurate measurement of electron beam induced displacement cross sections for single-layer graphene. Phys. Rev. Lett., 108(19):196102, 2012.

17Gerardo Algara-Siller, Simon Kurasch, Mona Sedighi, Ossi Lehtinen, and Ute Kaiser. The pristine

atomic structure of MoS2 monolayer protected from electron radiation damage by graphene.

Appl. Phys. Lett., 103(20):203107, 2013.

18T. Lehnert, O. Lehtinen, G. Algara-Siller, and U. Kaiser. Electron radiation damage mechanisms

in 2D MoSe2. Appl. Phys. Lett., 110(3):033106, 2017.

19Xiaofeng Qian, Junwei Liu, Liang Fu, and Ju Li. Quantum spin Hall effect in two-dimensional

transition metal dichalcogenides. Science, 346(6215):1344–1347, 2014.

20Duk-Hyun Choe, Ha-Jun Sung, and K J Chang. Understanding topological phase transition in

monolayer transition metal dichalcogenides. Phys. Rev. B, 93(12):125109, 2016.

21Dong Yan, Shu Wang, Yishi Lin, Guohua Wang, Yijie Zeng, Mebrouka Boubeche, Yuan He, Jie

Ma, Yihua Wang, Dao-Xin Yao, and Huixia Luo. NbSeTe -A New Layered Transition Metal Dichalcogenide Superconductor. J. Phys. Chem, C, 123:2933, 2019.

22A. V. Kolobov, P. Fons, and J. Tominaga. Electronic excitation-induced semiconductor-to-metal

B Bibliography 97

23K S Novoselov. Nobel Lecture: Graphene: Materials in the Flatland. Rev. Mod. Phys.,

83(3):837–849, 2011.

24J. N. Coleman, M. Lotya, A. O’Neill, S. D. Bergin, P. J. King, U. Khan, K. Young, A. Gaucher,

S. De, R. J. Smith, I. V. Shvets, S. K. Arora, G. Stanton, H.-Y. Kim, K. Lee, G. T. Kim, G. S. Duesberg, T. Hallam, J. J. Boland, J. J. Wang, J. F. Donegan, J. C. Grunlan, G. Moriarty, A. Shmeliov, R. J. Nicholls, J. M. Perkins, E. M. Grieveson, K. Theuwissen, D. W. McComb, P. D. Nellist, and V. Nicolosi. Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials. Science, 331(6017):568–571, 2011.

25V. Nicolosi, M. Chhowalla, M. G. Kanatzidis, M. S. Strano, and J. N. Coleman. Liquid Exfoliation

of Layered Materials. Science, 340(6139):1226419–1226419, 2013.

26Per Joensen, R.F. Frindt, and S.Roy Morrison. Single-layer MoS

2. Mater. Res. Bull., 21(4):457–

461, 1986.

27Martin B. Dines. Lithium intercalation via n-Butyllithium of the layered transition metal dichalco-

genides. Mater. Res. Bull., 10(4):287–291, 1975.

28Matteo Bosi. Growth and synthesis of mono and few-layers transition metal dichalcogenides by

vapour techniques: a review. RSC Adv., 5(92):75500–75518, 2015.

29Yongjie Zhan, Zheng Liu, Sina Najmaei, Pulickel M. Ajayan, and Jun Lou. Large-Area Vapor-

Phase Growth and Characterization of MoS2 Atomic Layers on a SiO2 Substrate. Small,

8(7):966–971, 2012.

30A. Koma, K. Sunouchi, and T. Miyajima. Fabrication of ultrathin heterostructures with van der

Waals epitaxy. J. Vac. Sci. Technol. B Microelectron. Nanom. Struct., 3(2):724, 1985.

31Ruoyu Yue, Adam T. Barton, Hui Zhu, Angelica Azcatl, Luis F. Pena, Jian Wang, Xin Peng,

Ning Lu, Lanxia Cheng, Rafik Addou, Stephen McDonnell, Luigi Colombo, Julia W. P. Hsu, Jiyoung Kim, Moon J. Kim, Robert M. Wallace, and Christopher L. Hinkle. HfSe2 Thin Films:

2D Transition Metal Dichalcogenides Grown by Molecular Beam Epitaxy. ACS Nano, 9(1):474– 480, 2015.

32G Plechinger, J Mann, E Preciado, D Barroso, A Nguyen, J Eroms, C Schüller, L Bartels, and

T Korn. A direct comparison of CVD-grown and exfoliated MoS2 using optical spectroscopy.

Semicond. Sci. Technol., 29(6):064008, 2014.

33M. Kan, J. Y. Wang, X. W. Li, S. H. Zhang, Y. W. Li, Y. Kawazoe, Q. Sun, and P. Jena.

Structures and Phase Transition of a MoS2 Monolayer. J. Phys. Chem. C, 118(3):1515–1522,

34Silvan Kretschmer, Hannu Pekka Komsa, Peter Bøggild, and Arkady V. Krasheninnikov. Struc-

tural Transformations in Two-Dimensional Transition-Metal Dichalcogenide MoS2 under an Elec-

tron Beam: Insights from First-Principles Calculations. J. Phys. Chem. Lett., 8:3061–3067, 2017.

35Janis Köster, Mahdi Ghorbani-Asl, Silvan Kretschmer, Ute Kaiser, and Arkady V. Krashenin-

nikov. Strain-Induced Phase Transformation in MoTe2. unpublished.

36Changgu Lee, Hugen Yan, Louis E. Brus, Tony F. Heinz, James Hone, and Sunmin Ryu. Anoma-

lous Lattice Vibrations of Single- and Few-Layer MoS2. ACS Nano, 4(5):2695–2700, 2010. 37Andrea Splendiani, Liang Sun, Yuanbo Zhang, Tianshu Li, Jonghwan Kim, Chi-Yung Chim,

Giulia Galli, and Feng Wang. Emerging Photoluminescence in Monolayer MoS2. Nano Lett.,

10(4):1271–1275, 2010.

38Hai Li, Jumiati Wu, Xiao Huang, Gang Lu, Jian Yang, Xin Lu, Qihua Xiong, and Hua Zhang.

Rapid and Reliable Thickness Identification of Two-Dimensional Nanosheets Using Optical Mi- croscopy. ACS Nano, 7(11):10344–10353, 2013.

39A N Enyashin and G Seifert. Electronic Properties of MoS

2 monolayer ans related Structures.

Nanosyst. Physics, Chem. Math., 5(4):517–539, 2014.

40Chendong Zhang, Amber Johnson, Chang-Lung Hsu, Lain-Jong Li, and Chih-Kang Shih. Direct

Imaging of Band Profile in Single Layer MoS2 on Graphite: Quasiparticle Energy Gap Metallic

Edge States and Edge Band Bending. Nano Lett., 14(5):2443–2447, 2014.

41Humberto Terrones, Florentino López-Urías, and Mauricio Terrones. Novel hetero-layered ma-

terials with tunable direct band gaps by sandwiching different metal disulfides and diselenides. Sci. Rep., 3(1):1549, 2013.

42K S Novoselov, D Jiang, F Schedin, T J Booth, V V Khotkevich, S V Morozov, and A K Geim.

Two-dimensional atomic crystals. Proc. Natl. Acad. Sci. U.S.A., 102(30):10451–3, 2005.

43N. D. Arora, J. R. Hauser, and D. J. Roulston. Electron and Hole Mobilities in Silicon as a

Function of Concentration and Temperature. IEEE Trans. Electron Devices, 33(2):292–295, 1982.

44Debdeep Jena and Aniruddha Konar. Enhancement of Carrier Mobility in Semiconductor Nanos-

tructures by Dielectric Engineering. Phys. Rev. Lett., 98(13):136805, 2007.

45David C. Bell, Natasha Erdman, and Susan Brooks. Low Voltage Electron Microscopy: Principles

B Bibliography 99

46R.E. Dunin-Borkowski, M Feuerbacher, M Heggen, L Houben, A Kovács, M Luysberg, A Thust,

and K Tillmann. Advanced Transmission Electron Microscopy Techniques and Applications. In Scatt. Methods Condens. Matter Res. Towar. Nov. Appl. Futur. Sources, pages 1–28, 2012.

47B. Freitag, G. Knippels, S. Kujawa, P. C. Tiemeijer, M. Van Der Stam, D. Hubert, C. Kisielowski,

P. Denes, A. Minor, and U. Dahmen. First performance measurements and application results of a new high brightness Schottky field emitter for HR-S/TEM at 80-300kV acceleration voltage. Microsc. Microanal., 14(SUPPL. 2):1370–1371, 2008.

48Martin Linck, Peter Hartel, Stephan Uhlemann, Frank Kahl, Heiko Müller, Joachim Zach, Max.

Haider, Marcel Niestadt, Maarten Bischoff, Johannes Biskupek, Zhongbo Lee, Tibor Lehnert, Felix Börrnert, Harald Rose, and Ute Kaiser. Chromatic Aberration Correction for Atomic Resolution TEM Imaging from 20 to 80 kV. Phys. Rev. Lett., 117(7):076101, 2016.

49Roland Kozubek, Georg S. Duesberg, Lukas Madauß, Arkady V. Krasheninnikov, Maria O’Brien,

Niall McEvoy, Marika Y. Schleberger, Richard Arthur Wilhelm, Mahdi Ghorbani-Asl, Mukesh Tripathi, Silvan Kretschmer, Toma Susi, Ursula Ludacka, Erik Pollmann, and Jani Kotakoski. Perforating Freestanding Molybdenum Disulfide Monolayers with Highly Charged Ions. J. Phys. Chem. Lett., 10:904–910, 2019.

50Gregor Hlawacek and Armin Gölzhäuser, editors. Helium ion microscopy. Springer International

Publishing Switzerland, 2016.

51Raymond Hill, John Notte, and Bill Ward. The ALIS He ion source and its application to high

resolution microscopy. Phys. Procedia, 1(1):135–141, 2008.

52Daniel S. Fox, Yangbo Zhou, Pierce Maguire, Arlene Oneill, Cormac Ócoileaín, Riley Gatensby,

Alexey M. Glushenkov, Tao Tao, Georg S. Duesberg, Igor V. Shvets, Mohamed Abid, Mourad Abid, Han Chun Wu, Ying Chen, Jonathan N. Coleman, John F. Donegan, and Hongzhou Zhang. Nanopatterning and Electrical Tuning of MoS2 Layers with a Subnanometer Helium Ion

Beam. Nano Lett., 15(8):5307–5313, 2015.

53Shu Nakaharai, Tomohiko Iijima, Shinichi Ogawa, Shingo Suzuki, Song-Lin Li, Kazuhito Tsuk-

agoshi, Shintaro Sato, and Naoki Yokoyama. Conduction Tuning of Graphene Based on Defect- Induced Localization. ACS Nano, 7(7):5694—-5700, 2013.

54Mahdi Ghorbani-Asl, Andrey N. Enyashin, Agnieszka Kuc, Gotthard Seifert, and Thomas Heine.

Defect-induced conductivity anisotropy in MoS2 monolayers. Phys. Rev. B, 88(24):245440,

2013.

55Wu Zhou, Xiaolong Zou, Sina Najmaei, Zheng Liu, Yumeng Shi, Jing Kong, Jun Lou, Pulickel M.

Ajayan, Boris I. Yakobson, and Juan-Carlos Idrobo. Intrinsic Structural Defects in Monolayer Molybdenum Disulfide. Nano Lett., 13(6):2615–2622, 2013.

56Xiaofei Liu, Tao Xu, Xing Wu, Zhuhua Zhang, Jin Yu, Hao Qiu, Jin-Hua Hong, Chuan-Hong

Jin, Ji-Xue Li, Xin-Ran Wang, Li-Tao Sun, and Wanlin Guo. Top–down fabrication of sub- nanometre semiconducting nanoribbons derived from molybdenum disulfide sheets. Nat. Com- mun., 4(1):1776, 2013.

57Junhao Lin, Ovidiu Cretu, Wu Zhou, Kazu Suenaga, Dhiraj Prasai, Kirill I. Bolotin,

Nguyen Thanh Cuong, Minoru Otani, Susumu Okada, Andrew R. Lupini, Juan-Carlos Idrobo, Dave Caudel, Arnold Burger, Nirmal J. Ghimire, Jiaqiang Yan, David G. Mandrus, Stephen J. Pennycook, and Sokrates T. Pantelides. Flexible metallic nanowires with self-adaptive contacts to semiconducting transition-metal dichalcogenide monolayers. Nat. Nanotechnol., 9(6):436– 442, 2014.

58Deep Jariwala, Vinod K. Sangwan, Lincoln J. Lauhon, Tobin J. Marks, and Mark C. Hersam.

Emerging Device Applications for Semiconducting Two-Dimensional Transition Metal Dichalco- genides. ACS Nano, 8(2):1102–1120, 2014.

59John Notte, FHM Faridur Rahman, Shawn McVey, Shida Tan, and Richard H. Livengood. Neon

Gas Field Ion Source - Stability and Lifetime. Microsc. Microanal., 16:28 – 29, 2010.

60Dan Wang, Xian Bin Li, Dong Han, Wei Quan Tian, and Hong Bo Sun. Engineering two-

dimensional electronics by semiconductor defects. Nano Today, 16:30–45, 2017.

61Hao Qiu, Tao Xu, Zilu Wang, Wei Ren, Haiyan Nan, Zhenhua Ni, Qian Chen, Shijun Yuan, Feng

Miao, Fengqi Song, Gen Long, Yi Shi, Litao Sun, Jinlan Wang, and Xinran Wang. Hopping transport through defect-induced localized states in molybdenum disulphide. Nat. Commun., 4:2642, 2013.

62Hannu-Pekka Komsa and Arkady V Krasheninnikov. Engineering the Electronic Properties of

Two-Dimensional Transition Metal Dichalcogenides by Introducing Mirror Twin Boundaries. Adv. Electron. Mater., 3(6):1600468, 2017.

63Stephen McDonnell, Rafik Addou, Creighton Buie, Robert M. Wallace, and Christopher L.

Hinkle. Defect-Dominated Doping and Contact Resistance in MoS2. ACS Nano, 8(3):2880–

2888, 2014.

64Kristen Kaasbjerg, Kristian S Thygesen, and Karsten W Jacobsen. Phonon-limited mobility in

𝑛-type single-layer MoS2 from first principles. Phys. Rev. B, 85(11):115317, 2012.

65In Soo Kim, Vinod K. Sangwan, Deep Jariwala, Joshua D. Wood, Spencer Park, Kan-Sheng

Chen, Fengyuan Shi, Francisco Ruiz-Zepeda, Arturo Ponce, Miguel Jose-Yacaman, Vinayak P. Dravid, Tobin J. Marks, Mark C. Hersam, and Lincoln J. Lauhon. Influence of Stoichiometry on the Optical and Electrical Properties of Chemical Vapor Deposition Derived MoS2. ACS Nano,

B Bibliography 101

66Sung-Wook Min, Minho Yoon, Sung Jin Yang, Kyeong Rok Ko, and Seongil Im. Charge-Transfer-

Induced p-Type Channel in MoS2 Flake Field Effect Transistors. ACS Appl. Mater. Interfaces,

10(4):4206–4212, 2018.

67Adam T. Neal, Ruth Pachter, and Shin Mou. P-type conduction in two-dimensional MoS 2 via

oxygen incorporation. Appl. Phys. Lett., 110:193103, 2017.

68Junku Liu, Yangyang Wang, Xiaoyang Xiao, Kenan Zhang, Nan Guo, Yi Jia, Shuyun Zhou,

Yang Wu, Qunqing Li, and Lin Xiao. Conversion of Multi-layered MoTe2 Transistor Between

P-Type and N-Type and Their Use in Inverter. Nanoscale Res. Lett., 13:291, 2018.

69Baoshan Tang, Zhi Gen Yu, Li Huang, Jianwei Chai, Swee Liang Wong, Jie Deng, Weifeng

Yang, Hao Gong, Shijie Wang, Kah-Wee Ang, Yong-Wei Zhang, and Dongzhi Chi. Direct n- to p-Type Channel Conversion in Monolayer/Few-Layer WS2 Field-Effect Transistors by Atomic

Nitrogen Treatment. ACS Nano, 12(3):2506–2513, 2018.

70Youngho Kang and Seungwu Han. An origin of unintentional doping in transition metal dichalco-

genides: the role of hydrogen impurities. Nanoscale, 9(12):4265–4271, 2017.

71Dong Min Sim, Mincheol Kim, Soonmin Yim, Min-Jae Choi, Jaesuk Choi, Seunghyup Yoo, and

Yeon Sik Jung. Controlled Doping of Vacancy-Containing Few-Layer MoS2 via Highly Stable

Thiol-Based Molecular Chemisorption. ACS Nano, 9(12):12115–12123, 2015.

72Ji-Young Noh, Hanchul Kim, and Yong-Sung Kim. Stability and electronic structures of native

defects in single-layer MoS2. Phys. Rev. B, 89(20):205417, 2014.

73Jing Yang, Hiroyo Kawai, Calvin Pei Yu Wong, and Kuan Eng Johnson Goh. Electrical Doping

Effect of Vacancies on Monolayer MoS2. J. Phys. Chem. C, 123:2933–2939, 2019.

74Hannu-Pekka Komsa, S Kurasch, O Lehtinen, Ute Kaiser, and Arkady V Krasheninnikov. From

point to extended defects in two-dimensional MoS2: Evolution of atomic structure under electron

irradiation. Phys. Rev. B, 88:35301, 2013.

75Shikai Deng, Anirudha V. Sumant, and Vikas Berry. Strain engineering in two-dimensional

nanomaterials beyond graphene. Nano Today, 22:14–35, 2018.

76T. Korn, S. Heydrich, M. Hirmer, J. Schmutzler, and C. Schüller. Low-temperature photocarrier

dynamics in monolayer MoS2. Appl. Phys. Lett., 99(10):102109, 2011.

77Sefaattin Tongay, Joonki Suh, Can Ataca, Wen Fan, Alexander Luce, Jeong Seuk Kang,

Jonathan Liu, Changhyun Ko, Rajamani Raghunathanan, Jian Zhou, Frank Ogletree, Jingbo Li, Jeffrey C. Grossman, and Junqiao Wu. Defects activated photoluminescence in two-dimensional semiconductors: interplay between bound charged and free excitons. Sci. Rep., 3(1):2657, 2013.

78Sunny Gupta, Ji-Hui Yang, and Boris I. Yakobson. Two-Level Quantum Systems in Two-

Dimensional Materials for Single Photon Emission. Nano Lett., 19(1):408–414, 2019.

79Anja Förster, Sibylle Gemming, Gotthard Seifert, and David Tománek. Chemical and Electronic

Repair Mechanism of Defects in MoS2 Monolayers. ACS Nano, 11(10):9989–9996, 2017. 80Hyeyoung Ahn, Yu-Chiao Huang, Chang-Wei Lin, Yi-Lun Chiu, Erh-Chen Lin, Ying-Yu Lai, and

Yi-Hsien Lee. Efficient Defect Healing of Transition Metal Dichalcogenides by Metallophthalo- cyanine. ACS Appl. Mater. Interfaces, 10(34):29145–29152, 2018.

81Carlos Fiolhais, Fernando Nogueira, and Miguel Marques. A Primer in Density Functional Theory.

Gardners Books, 2010.

82P Hohenberg and W. Kohn. The Inhomogeneous Electron Gas. Phys. Rev., 136(3B):B864,

1964.

83Erich Runge and E. K. U. Gross. Density-Functional Theory for Time-Dependent Systems. Phys.

Rev. Lett., 52(12):997–1000, 1984.

84W. Kohn and L. J. Sham. Self-Consistent Equations Including Exchange and Correlation Effects.

Phys. Rev., 140(4A):A1133–A1138, 1965.

85D. M. Ceperley and B. J. Alder. Ground State of the Electron Gas by a Stochastic Method.

Phys. Rev. Lett., 45(7):566–569, 1980.

86John P. Perdew, Kieron Burke, and Matthias Ernzerhof. Generalized Gradient Approximation

Made Simple. Phys. Rev. Lett., 77(18):3865–3868, 1996.

87Jochen Heyd, Juan E. Peralta, Gustavo E. Scuseria, and Richard L. Martin. Energy band gaps

and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. The Journal of Chemical Physics, 123(17):174101, 2005.

88Lars Hedin. New Method for Calculating the One-Particle Greens Function with Application to

the Electron-Gas Problem. Phys. Rev., 139:A796–A823, 1965.

89Ulf von Barth and Bengt Holm. Self-consistent GW

0 results for the electron gas: Fixed screened

potential W0 within the random-phase approximation. Phys. Rev. B, 54:8411–8419, 1996. 90Stefan Grimme. Semiempirical GGA-type density functional constructed with a long-range dis-

persion correction. Journal of Computational Chemistry, 27(15):1787–1799, 2006.

91C. A. Ullrich, U. J. Gossmann, and E. K. U. Gross. Time-Dependent Optimized Effective

B Bibliography 103

92Maria Hellgren and Ulf von Barth. Exact-exchange kernel of time-dependent density functional

theory: Frequency dependence and photoabsorption spectra of atoms. The Journal of Chemical Physics, 131(4):044110, 2009.

93John F. Dobson, M. J. Bünner, and E. K. U. Gross. Time-Dependent Density Functional Theory

beyond Linear Response: An Exchange-Correlation Potential with Memory. Phys. Rev. Lett., 79:1905–1908, 1997.

94J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen. Real-space grid implementation of the

projector augmented wave method. Phys. Rev. B, 71(3):035109, 2005.

95J Enkovaara et al. Electronic structure calculations with GPAW: a real-space implementation of

the projector augmented-wave method. J. Phys. Condens. Matter, 22(25):253202, 2010.

96G. Kresse and J. Hafner. Ab initio molecular dynamics for liquid metals. Phys. Rev. B, 47(1):558–

561, 1993.

97G. Kresse and J. Furthmüller. Efficient iterative schemes for ab initio total-energy calculations

using a plane-wave basis set. Phys. Rev. B, 54(16):11169–11186, 1996.

98G. Kresse and J. Furthmüller. Efficiency of ab-initio total energy calculations for metals and

semiconductors using a plane-wave basis set. Comput. Mater. Sci., 6(1):15–50, 1996.

99Georg Kresse, Martijn Marsman, and Jürgen Furthmüller. Vienna Ab-initio Simulation Package:

VASP the GUIDE, 2014.

100P. E. Blöchl. Projector augmented-wave method. Phys. Rev. B, 50(24):17953–17979, 1994. 101G. Kresse and D. Joubert. From ultrasoft pseudopotentials to the projector augmented-wave

method. Phys. Rev. B, 59(3):1758–1775, 1999.

102Carsten Rostgaard. The Projector Augmented-wave Method. arXiv, 2009.

103M. Born and R. Oppenheimer. Zur Quantentheorie der Molekeln. Ann. Phys., 389(20):457–484,

1927.

104Dominik Marx and Jürg Hutter. Ab initio molecular dynamics : basic theory and advanced

methods. Cambridge University Press, 2009.

105H. Hellmann. Einführung in die Quantenchemie. Angew. Chemie, 54(11-12):156–156, 1941. 106R. P. Feynman. Forces in Molecules. Phys. Rev., 56(4):340–343, 1939.

107P. Ehrenfest. Bemerkung über die angenäherte Gültigkeit der klassischen Mechanik innerhalb

108Nikos L. Doltsinis and Dominik Marx. First Principles Molecular Dynamics Involving Excited

States and Nonadiabatic Transitions. J. Theor. Comput. Chem., 01(02):319–349, 2002.

109A. V. Krasheninnikov and F. Banhart. Engineering of nanostructured carbon materials with

electron or ion beams. Nat. Mater., 6(10):723, 2007.

110Ari Ojanpera, Arkady V. Krasheninnikov, and Martti Puska. Electronic stopping power from

first-principles calculations with account for core electron excitations and projectile ionization. Phys. Rev. B, 89(3):035120, 2014.

111M Ahsan Zeb, J Kohanoff, D Sánchez-Portal, A Arnau, J I Juaristi, and Emilio Artacho. Elec-

tronic Stopping Power in Gold: The Role of d Electrons and the H/He Anomalie. Phys. Rev. Lett., 108:225504, 2012.

112Cheng-Wei Lee and André Schleife. Hot-Electron-Mediated Ion Diffusion in Semiconductors for

Ion-Beam Nanostructuring. Nano Lett., 19(6):3939–3947, 2019.

113Michael Walter, Hannu Häkkinen, Lauri Lehtovaara, Martti Puska, Jussi Enkovaara, Carsten

Rostgaard, and Jens Jørgen Mortensen. Time-dependent density-functional theory in the pro- jector augmented-wave method. J. Chem. Phys., 128(24):244101, 2008.

114N. F. Mott. The Scattering of Fast Electrons by Atomic Nuclei. Proc. R. Soc. Lond. A,

124:425–442, 1929.

115William A. McKinley and Herman Feshbach. The Coulomb Scattering of Relativistic Electrons

by Nuclei. Phys. Rev., 74(4):1759–1763, 1948.

116Michael Nastasi, James W. Mayer, and Yongqiang Wang. Ion beam analysis: Fundamentals and

applications. CRC Press, 2014.

117C. R. Bradley. Calculations of Atomic Sputtering and Displacement Cross-Sections in Solid

Elements by Electrons with Energies from Threshold 1.5 MeV. Technical report, Argonne, 1988.

118O. Ugurlu, J. Haus, A. A. Gunawan, M. G. Thomas, S. Maheshwari, M. Tsapatsis, and K. A.

Mkhoyan. Radiolysis to knock-on damage transition in zeolites under electron beam irradiation. Phys. Rev. B, 83(11):113408, 2011.

119Toma Susi, Christoph Hofer, Giacomo Argentero, Gregor T. Leuthner, Timothy J. Pennycook,

Clemens Mangler, Jannik C. Meyer, and Jani Kotakoski. Isotope analysis in the transmission electron microscope. Nat. Commun., 7(May):13040, 2016.

120Toma Susi, Jannik C. Meyer, and Jani Kotakoski. Quantifying transmission electron microscopy

B Bibliography 105

121Bo Peng, Hao Zhang, Hezhu Shao, Yuchen Xu, Xiangchao Zhang, and Heyuan Zhu. Thermal

conductivity of monolayer MoS2, MoSe2, and WS2: Interplay of mass effect, interatomic bonding

and anharmonicity. RSC Adv., 6(7):5767–5773, 2016.

122L.W. Hobbs. Introduction to Analytical Electron Microscopy. Springer Science+Business Media

New York, 1979.

123R. F. Egerton. Electron Energy-Loss Spectroscopy in the Electron Microscope 2nd ed. Springer

New York Dordrecht Heidelberg London, 1996.

124H. Bethe. Theorie des Durchgangs schneller Korpuskularstrahlen durch Materie. Ann. Phys.,

397(3):325–400, 1930.

125Chr. Möller. Zur Theorie des Durchgangs schneller Elektronen durch Materie. Annalen der

Physik, 14:531–585, 1932.

126Jaspreet Kaur, Dhanoj Gupta, Rahla Naghma, Debdeep Ghoshal, and Bobby Antony. Electron-