We investigate electronic structure, excitations, and ultrafast dynamics in low-dimensional materials such as graphene, carbon-nitride networks, transition-metal dichalcogenides, and their interfaces with organic molecules. We are interested in disclosing the fundamental structure-property relations that rule the excitation of such materials in the static and dynamical regime.

In this research, we adopt density-functional theory (DFT), real-time time-dependent DFT, and many-body perturbation theory.

Funded projects

• CRC 951 "HIOS"
• SMART
• EQUAISE

Relevant publications

• J. Krumland and C. Cocchi, Electronic structure of low-dimensional inorganic/organic interfaces: Hybrid density functional theory, G₀W₀, and electrostatic models, Phys. Status Solidi A (2023).
• D. Burmeister, A. Eljarrat, M. Guerrini, E. Röck, J. Plaickner, C. T. Koch, N. Banerji, C. Cocchi, E. J. W. List-Kratochvil, M. J. Bojdys, On the non-bonding valence band and the electronic properties of poly(triazine imide), a graphitic carbon nitride, Chem. Sci., doi.org/10.1039/D3SC00667K (2023).
• G. Melani, J. P. Guerrero-Felipe, A. M. Valencia, J. Krumland, C. Cocchi, and M. Iannuzzi, Donors, Acceptors, and a Bit of Aromatics: Electronic Interactions of Molecular Adsorbates on hBN and MoS2 Monolayers, PCCP 24, 16671 (2022).
• B. Rezania, A. M. Valencia, J. D. Cojal Gonzalez, N. Severin, C. Cocchi, and J. Rabe, Interfacial electric fields acting on molecules at solid interfaces, J. Phys. Chem. C. 126, 6028 (2022).
• M. Jacobs, J. Krumland, and C. Cocchi, Laser-Controlled Charge Transfer in a Two-Dimensional Organic/Inorganic Optical Coherent Nanojunction, ACS Appl. Nano Materials 5, 5187 (2022).
• D. Burmeister, H. A. Tran, J. Müller, M. Guerrini, C. Cocchi, J. Plaickner, Z. Kochovski, E. List-Kratochvil, and M. J. Bojdys, Optimized synthesis of solution‐processable crystalline poly (triazine imide) with minimized defects for OLED application, Angew. Chem. Int. Ed. 61, e202111749 (2022).
• J. Krumland and C. Cocchi, Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated molecules, Electronic Structure 3, 044003 (2021).
• B. Buades, A. Picon, E. Berger, I. Leon, N. Di Palo, S. 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, M. Zürch, and J. Biegert, Attosecond state-resolved carrier motion in quantum materials probed by soft X-ray XANES, Appl. Phys. Rev. 8, 011408 (2021).