Humboldt-Universität zu Berlin - Faculty of Mathematics and Natural Sciences - Theory of excitations in low-dimensional systems

Publications

Publications

List of publications of the EOS Group

 
  1. A. Guandalini, C. Cocchi, S. Pittalis, A. Ruini, and C. A. Rozzi, Nonlinear Response of a Quantum System to Impulsive Perturbations: A Non-Perturbative Real-Time Approach, submitted (2020); arXiv2004.06973.
  2. W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. A. Belkhir, and C. Draxl, Structural, electronic, and optical properties of periodic graphene/h-BN van der Waals heterostructures, submitted (2020); arXiv2004.06031.
  3. J. Krumland, A. M. Valencia, S. Pittalis, C. A. Rozzi, and C. Cocchi, Understanding real-time time-dependent density-functional theory simulations of ultrafast laser-induced dynamics in organic molecules, submitted (2020); arXiv:2003.08669.
  4. S. Edalati-Boostan, C. Cocchi, and C. Draxl, MoTe2 as a Natural Hyperbolic Material across the Visible and the Ultraviolet Region, submitted (2020).
  5. M. Arvind, C. E. Tait, M. Guerrini, J. Krumland, A. M. Valencia, C. Cocchi, A. E. Mansour, N. Koch, S. Barlow, S. R. Marder, J. Behrends, D. Neher, Quantitative Analysis of Doping-Induced Polarons and Charge-Transfer Complexes of Poly(3-hexylthiophene) in Solution, J. Phys. Chem. Bin print (2020).
  6. R. Schier,  A. M. Valencia, and C. Cocchi, Microscopic Insight into the Electronic Structure of BCF-Doped Oligothiophenes from Ab initio Many-Body Theory, J. Phys. Chem. C in print (2020).
  7. C. Draxl and C. Cocchi, Exciting core-level spectroscopy, Int. Tab. Cryst., in print (2020); arXiv:1709.02288.
  8. C. Cocchi, X-ray absorption fingerprints from Cs atoms in Cs3Sb, Physica Status Solidi (RRL), in print (2020).
  9. M. Jacobs, J. Krumland, A. M. Valencia, Haiyuan Wang, Mariana Rossi, and C. Cocchi, Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface, Adv. Phys. X 5, 1749883 (2020).
  10. A. E. Mansour, D. Lungwitz, T. Schultz, M. Arvind, A. M. Valencia, C. Cocchi, A. Opitz, D. Neher, and N. Koch, The optical signatures of molecular-doping induced polarons in poly(3-hexylthiophene-2,5-diyl): individual polymer chains versus aggregates, J. Chem. Mater. C 8, 2870 (2020).
  11. A. M. Valencia, M. Guerrini, and C. Cocchi, Ab initio modelling of local interfaces in doped organic semiconductors, Phys. Chem. Chem. Phys. 22, 3527 (2020).
  12. C. Cocchi, S. Mistry, M. Schmeißer, R. Amador, J. Kühn, and T, Kamps, Electronic structure and core fingerprints of caesium-based multi-alkali antimonides for ultra-bright electron sources, Scientific Reports 9, 18276 (2019).
  13. C. Vorwerk, B. Aurich, C. Cocchi, and C. Draxl, Bethe-Salpeter equation for absorption and scattering spectroscopy: Implementation in the exciting code, Electron. Struct. 1, 037001 (2019).
  14. K. W. Lau, C. Cocchi, and C. Draxl, Electronic and optical excitations of two-dimensional ZrS2 and HfS2 and their heterostructure, Phys. Rev. Mater. 3, 074001 (2019).
  15. A. M. Valencia and C. Cocchi, Electronic and optical properties of oligothiophene-F4TCNQ charge-transfer complexes: The role of donor conjugation length, J. Phys. Chem. C 129, 9317 (2019).
  16. M. Miletic, K. Palczynski, M. Jacobs, A. M. Valencia, C. Cocchi, and J. Dzubiella, Impact of Polarity on the Anisotropic Diffusion of Conjugated Organic Molecules on (10-10) Zinc Oxide Surface, J. Phys. Chem. C 123, 6549 (2019).
  17. M. Guerrini, C. Cocchi, A. Calzolari, D. Varsano, and S. Corni, Interplay between Intra- and Inter-Molecular Charge Transfer in the Optical Excitations of J-aggregates J. Phys. Chem. C 123, 6831 (2019).
  18. P. Beyer, D. Pham, C. Peter, N. Koch, E. Meister, W. Brütting, L. Grubert, S. Hecht, D. Nabok, C. Cocchi, C. Draxl, and A. Opitz, State of matter dependent charge transfer interactions between planar molecules for doping applications, Chem. Mater. 31, 1237 (2019).
  19. O. Turkina, D. Nabok, A Gulans, C. Cocchi, and C. Draxl, Electronic and optical excitations in the pyridine/pyridine/ZnO(10-10) hybrid interface, Adv. Theory Simul. 2, 1970004 (2019). 
  20. C. Cocchi, T. Breuer, G. Witte, and C. Draxl, Polarized absorbance and Davydov splitting in bulk and thin-film pentacene polymorphs, Phys. Chem. Chem. Phys.  20, 29724 (2018).
  21. C. Cocchi, S. Mistry, M. Schmeißer, J. Kühn, and T, Kamps, First-principles many-body study of the electronic and optical properties of CsK2Sb, a semiconducting material for ultra-bright electron sources, J. Phys.: Condens. Matter 31, 014002 (2018). Invited paper for the special issue “Emerging leaders”.
  22. L. Pithan, D. Nabok, C. Cocchi, P. Beyer, G. Duva, J. Simbrunner, J. Rawle, C. Nicklin, P. Schäfer, C. Draxl, F. Schreiber, and S. Kowarik, Molecular structure of the sub-strate-induced thin-film phase of tetracene J. Chem. Phys. 149, 144701 (2018).
  23. B. Buades, A. Picón, I. León, N. Di Palo, S. L. Cousin, C. Cocchi, E. Pellegrin, J. Herrero Martin, S. Mañas-Valero, E. Coronado, T. Danz, C. Draxl, M. Uemoto, K. Yabana, M. Schultze, S. Wall, and J. Biegert, Light-field-driven semi-metal Bloch dynamics, arXiv:1808.06493 (2018).
  24. A. Hertrich, C. Cocchi, P. Pavone, and C. Draxl, Fingerprints of stacking order in graphene layers from ab initio second-order Raman spectra, arXiv:1806.06026 (2018).
  25. W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. A. Belkhir, and C. Draxl, Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride, Phys. Rev. B 97, 241114 (R) (2018).
  26. C. Vorwerk, C. Hartmann, C. Cocchi, G. Sadoughi, S. N. Habisreutinger, R. Felix, R. G. Wilks, H. J. Snaith, M. Bär, and C. Draxl, Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic−Inorganic Lead Halide  Perovskites J. Phys. Chem. Lett. 9, 1852-1858 (2018).
  27. C. Cocchi and C. Draxl, Understanding effects of packing density and chemical terminations on the optical properties of azobenzene-functionalized self-assembled monolayers, J. Phys.: Condens. Matter 29, 394005 (2017).
  28. W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. A. Belkhir, and C. Draxl, Enhanced light-matter interaction in graphene/h-BN van der Waals heterostructures J. Phys. Chem. Lett. 8, 1464-1471 (2017).
  29. C. Vorwerk, C. Cocchi, and C. Draxl, Addressing electron-hole correlation of solids: An all-electron many-body approach from first principles, Phys. Rev. B 95, 155121 (2017).
  30. Q. Fu, C. Cocchi, D. Nabok, A. Gulans, and C.Draxl, Graphene-modulated photo-absorption in adsorbed azobenzene monolayers Phys. Chem. Chem. Phys. 19, 6196 (2017).
  31. C. Cocchi, T. Moldt, C. Gahl, M. Weinelt, and C. Draxl, Optical properties of azobenzene-functionalized self-assembled monolayers: Intermolecular coupling and many-body interactions, J. Chem. Phys. 145, 234701 (2016).
  32. C. Cocchi, H. Zschiesche, D. Nabok, A. Mogilatenko, M. Albrecht, Z. Galazka, H. Kirmse, C. Draxl, and C. Koch, Atomic signatures of local environment from core-level spectroscopy in β-Ga2O3 Phys. Rev. B 94, 075147 (2016).
  33. B. Klett, C. Cocchi, L. Pithan, S. Kowarik, and C. Draxl,  Polymorphism in alpha-sexithiophene crystals: Relative stability and transition path, Phys. Chem. Chem. Phys. 18, 14603 (2016).
  34. C. Vorwerk, C. Cocchi, and C. Draxl, LayerOptics: Microscopic modelling of optical coefficients in layered materials Comp. Phys. Comm. 201, 119 (2016).
  35. C. Cocchi and C. Draxl, Optical spectra from molecules to crystals: Insight from many-body perturbation theory, Phys. Rev. B 92, 205126 (2015).
  36. C. Cocchi and C. Draxl, Bound excitons and many-body effects in X-ray absorption spectra of azobenzene-functionalized self-assembled monolayers, Phys. Rev. B 92, 205105 (2015). 
  37. L. Pithan, C. Cocchi, H. Zschiesche, C. Weber, A. Zykov, S. Bommel, S. J. Leake, P. Schäfer, C. Draxl, and S. Kowarik, Light controls polymorphism in thin films of sexithiophene, Cryst. Growth Des. 15, 1319  (2015).
  38. M. De Corato, C. Cocchi, D. Prezzi, M. J. Caldas, E. Molinari, and A. Ruini, Optical Properties of Bilayer Graphene Nanoflakes, J. Phys. Chem. C 118, 23219 (2014).
  39. C. Cocchi, D. Prezzi, A. Ruini, M. J. Caldas, and E. Molinari, Anisotropy and Size Effects on the Optical Spectra of Polycyclic Aromatic Hydrocarbons, J. Phys. Chem. A 118, 6507 (2014).
  40. C. Cocchi, D. Prezzi, A. Ruini, E. Molinari, and C. A. Rozzi,  Ab Initio Simulation of Optical Limiting: The Case of Metal-Free Phthalocyanine, Phys. Rev. Lett. 112, 198303 (2014).
  41. C. Cocchi, D. Prezzi, A. Ruini, M. J. Caldas, A. Fasolino, and E. Molinari, Concavity Effects on the Optical Properties of Aromatic Hydrocarbons, J. Phys. Chem. C 117, 12909  (2013).
  42. C. Cocchi, D. Prezzi, A. Ruini, M. J. Caldas, and E. Molinari, Electronics and Optics of Graphene Nanoflakes: Edge Functionalization and Structural Distortions, J. Phys. Chem. C 116, 17328 (2012).
  43. C. Cocchi, D. Prezzi, A. Ruini, M. J. Caldas, and E. Molinari, Optical Excitations and Field Enhancement in Short Graphene Nanoribbons, J. Phys. Chem. Lett. 3, 924  (2012).
  44. C. Cocchi, D. Prezzi, A. Ruini, M. J. Caldas, and E. Molinari, Optical Properties and Charge Transfer Excitations in Edge Functionalized All-Graphene Nanojunctions, J. Phys. Chem. Lett. 2, 1315 (2011).
  45. C. Cocchi, A. Ruini, D. Prezzi, M. J. Caldas, and E. Molinari, Designing All-Graphene Nanojunctions by Covalent Functionalization, J. Phys. Chem. C 115, 2969 (2011).
  46. C. Cocchi, D. Prezzi, A. Calzolari, and E. Molinari, Spin-Transport Selectivity upon Co Adsorption on Antiferromagnetic Graphene Nanoribbons, J. Chem. Phys. 133, 124703 (2010).