W04 - Energy and charge transfer in organic/inorganic van der Waals heterostructures

Project description

In project W04, we will study charge and energy transfer processes in organic/inorganic heterostructures consisting of molecular layers and semiconducting two-dimensional transition-metal dichalcogenides. We will fabricate these structures using deterministic transfer and study their electronic properties and interlayer coupling via time- and spatially resolved photoluminescence at variable temperature. In parallel, we will perform atomistic simulations of our hybrid systems based on density functional theory employing system-specific optimization of screened range-separated functionals. Charge separation and nonradiative transitions will be studied using nonadiabatic molecular dynamics simulations via semiclassical surface hopping.

Cooperation projects

S01, S02, S03, S04, S05, S06, W01, W02, W03, W05, W06, W07

Publications

  • The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
    G.L. Manni, I.F. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J.J. Bao, S. Battaglia, L. Birnoschi, A. Blanco-González, S.I. Bokarev, R. Broer, R. Cacciari, P.B. Calio, R.K. Carlson, R.C. Couto, L. Cerdán, L.F. Chibotaru, N.F. Chilton, J.R. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R.E. Daoud, N. Dattani, P. Decleva, C. de Graaf, M.G. Delcey, L. De Vico, W. Dobrautz, S.J.S. Dong, R.L. Feng, N. Ferré, M. Filatov, L. Gagliardi, M. Garavelli, L. González, Y.F. Guan, M.Y. Guo, M.R. Hennefarth, M.R. Hermes, C.E. Hoyer, M. Huix-Rotllant,  V.K. Jaiswal, A. Kaiser, D.S. Kaliakin, M. Khamesian, D.S. King, V. Kochetov, M. Krosnicki, A.A. Kumaar, E.D. Larsson, S. Lehtola, M.B. Lepetit, H. Lischka, P.L. Ríos, M. Lundberg, D.X. Ma, S. Mai, P. Marquetand, I.C.D. Merritt, F. Montorsi, M. Mörchen, A. Nenov, V.H.A. Nguyen, Y. Nishimoto, M.S. Oakley,  M. Olivucci, M. Oppel, D. Padula, R. Pandharkar, Q.M. Phung, F. Plasser, G. Raggi, E. Rebolini, M. Reiher, I. Rivalta, D. Roca-Sanjuán, T. Romig, A.A. Safari, A. Sánchez-Mansilla, A.M. Sand, I. Schapiro, T.R. Scott, J. Segarra-Martí, F. Segatta, D.C. Sergentu, P. Sharma, R. Shepard, Y.N. Shu, J.K. Staab, T.P. Straatsma, L.K. Sorensen, B.N.C. Tenorio, D.G. Truhlar, L. Ungur, M. Vacher, V. Veryazov, T.A. Voss, O. Weser, D.H. Wu, X.C. Yang, D. Yarkony, C. Zhou, J.P. Zobel and R. Lindh
    J. Chem. Theory Comput. 19(20), 6933–6991 (2023)
     
  • Rapid Spin Depolarization in the Layered 2D Ruddlesden–Popper Perovskite (BA)(MA)PbI
    M. A. Kempf, P. Moser, M. Tomoscheit, J. Schröer, J.-C. Blancon, R. Schwartz, S. Deb, A. Mohite, A. V. Stier, J. J. Finley and T. Korn
    ACS Nano Article 17(24), 25459-25467 (2023)
     
  • Density Functional Theory Study of Inducing Piezoelectric Response via Functionalization of a Sc2C Nanosheet: Implications for Energy Conversion and Storage
    K. E. El-Kelany, S. Abdel-Azeim, O. Kühn, A. Elzatahry and M. F. Shibl
    ACS Appl. Nano Mater. 6(15), 14040–14048 (2023)
     
  • Strong Quenching of Dye Fluorescence in Monomeric Perylene Orange/TMDC Hybrid Structures
    T. Völzer, A. Schubert, E. von der Oelsnitz, J. Schröer, I. Barke, R. Schwartz, K. Watanabe, T. Taniguchi, S. Speller, T. Korn and S. Lochbrunner
    Nanoscale Adv. 5(12), 3348-3356 (2023)
     
  • Janus-type emission of a Cyclometalated Iron(III) complex
    J. Steube, A. Kruse, O. S. Bokareva, T. Reuter, S. Demeshko, R. Schoch, M. A. Argüello Cordero, A. Krishna, S. Hohloch, F. Meyer, K. Heinze, O. Kühn, S. Lochbrunner and M. Bauer
    Nature Chem. 15(4), 468-474 (2023)
     
  • Formally Exact Simulations of Mesoscale Exciton Diffusion in a Light-Harvesting 2 Antenna Nanoarray
    L. Varvelo, J. K. Lynd, B. Citty, O. Kühn and D. I. G. B. Raccah
    J. Phys. Chem. Lett. 14(12), 3077-3083, (2023)
     
  • Valley-magnetophonon resonance for interlayer excitons
    D. S. Smirnov, J. Holler, M. Kempf, J. Zipfel, P. Nagler, M. V. Ballottin, A. A. Mitioglu, A. Chernikov, P. C. M. Christianen, C. Schüller and T. Korn
    2D Materials 9, 045016 (2023)

Project leaders

Prof. Tobias Korn
Phone: +49 (0)381 498 6820
Email: tobias.kornuni-rostockde

Prof. Oliver Kühn
Phone: +49 (0)381 498 6950
Email: oliver.kuehnuni-rostockde

Institution

University of Rostock
Institute of Physics
Albert-Einstein-Str. 23
18059 Rostock