Simulating realistic nanomaterials composed of organic and inorganic components remains a significant challenge for traditional ab initio methods. The disparity in constituent sizes and characteristics as well as the complexity for the involved physical processes necessitate the development of innovative approaches that balance rapid screening of diverse configurations with reliable electronic structure description. In this seminar, I will present recent advancements from my group in simulating complex materials, particularly hybrid compounds. After clarifying the limitations of brute-force simulations of organic/inorganic interfaces [1], I will introduce LayerPCM [2], an efficient to accurately predict frontier-level energies and band lineups [3-5]. Finally, I will present aim2dat [6], a recently implemented Python library for high-throughput screening simulations of medium-size configurational spaces [7,8], focusing on its application to metal-organic frameworks [9,10].
References
[1] J. Krumland and C. Cocchi, Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated molecules, Electron. Struct. 3, 044003 (2021).
[2] J. Krumland, G. Gil, S. Corni, and C. Cocchi, LayerPCM: An implicit scheme for dielectric screening from layered substrates, J. Chem. Phys. 154, 224114 (2021).
[3] 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 221, 2300089 (2024).
[4] B. Tanda Bonkano, S. Palato, J. Krumland, S. Kovalenko, P. Schwendke, M. Guerrini, Q. Li, X. Zhu, C. Cocchi, and J. Stähler, Evidence for hybrid inorganic-organic transitions at the WS2/terrylene interface, Phys. Status Solidi A 221, 2300346 (2024).
[5] J. Krumland and C. Cocchi, Ab Initio Modelling of Mixed-Dimensional Heterostructures: A Path Forward, J. Phys. Chem. Lett. 15, 5350 (2024).
[6] https://github.com/aim2dat/aim2dat
[7] H.-D. Saßnick and C. Cocchi, Exploring the Cs-Te phase space via high-throughput density-functional theory calculations beyond the generalized-gradient approximation, J. Chem. Phys. 156, 104108 (2022).
[8] H.-D. Saßnick and C. Cocchi, High-throughput analysis of surface facets: The example of cesium telluride, npj Comput. Mater. 10, 28 (2024).
[9] H.-D. Saßnick, F. Machado Ferreira De Araujo, J. Edzards, and C. Cocchi, Impact of Ligand Substitution and Metal Node Exchange in the Electronic Properties of Scandium Terephthalate Frameworks, Inorg. Chem. 63, 2098 (2024).
[10] J. Edzards, H.-D. Saßnick, J. Santana Andreo, and C. Cocchi, Tuning Structural and Electronic Properties of Metal-Organic Framework 5 by Metal Substitution and Linker Functionalization, J. Chem. Phys. 160, 184706 (2024).
Prof. Dr. Caterina Cocchi is Full Professor of theoretical solid-state physics at the Institute of Physics of the Carl von Ossietzky University Oldenburg. From April 2017 to March 2020 she was Junior Professor at the Physics Department of the Humboldt University in Berlin where she moved in 2013 as a post-doctoral researcher after obtaining her PhD in physics in 2012 at the University of Modena and Reggio Emilia, Italy. She investigates electronic structure and light-matter interaction in inorganic, organic, and hybrid materials using state-of-the-art ab initio methods. Among other activities, she is member of the advisory board of IOP “Electronic Structure” and of the scientific council of the North German Supercomputing Alliance. She is a passionate advocate for women in science and a mentor of young scientists in the STEM disciplines.
Simulating realistic nanomaterials composed of organic and inorganic components remains a significant challenge for traditional ab initio methods. The disparity in constituent sizes and characteristics as well as the complexity for the involved physical processes necessitate the development of innovative approaches that balance rapid screening of diverse configurations with reliable electronic structure description. In this seminar, I will present recent advancements from my group in simulating complex materials, particularly hybrid compounds. After clarifying the limitations of brute-force simulations of organic/inorganic interfaces [1], I will introduce LayerPCM [2], an efficient to accurately predict frontier-level energies and band lineups [3-5]. Finally, I will present aim2dat [6], a recently implemented Python library for high-throughput screening simulations of medium-size configurational spaces [7,8], focusing on its application to metal-organic frameworks [9,10].
References
[1] J. Krumland and C. Cocchi, Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated molecules, Electron. Struct. 3, 044003 (2021).
[2] J. Krumland, G. Gil, S. Corni, and C. Cocchi, LayerPCM: An implicit scheme for dielectric screening from layered substrates, J. Chem. Phys. 154, 224114 (2021).
[3] 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 221, 2300089 (2024).
[4] B. Tanda Bonkano, S. Palato, J. Krumland, S. Kovalenko, P. Schwendke, M. Guerrini, Q. Li, X. Zhu, C. Cocchi, and J. Stähler, Evidence for hybrid inorganic-organic transitions at the WS2/terrylene interface, Phys. Status Solidi A 221, 2300346 (2024).
[5] J. Krumland and C. Cocchi, Ab Initio Modelling of Mixed-Dimensional Heterostructures: A Path Forward, J. Phys. Chem. Lett. 15, 5350 (2024).
[6] https://github.com/aim2dat/aim2dat
[7] H.-D. Saßnick and C. Cocchi, Exploring the Cs-Te phase space via high-throughput density-functional theory calculations beyond the generalized-gradient approximation, J. Chem. Phys. 156, 104108 (2022).
[8] H.-D. Saßnick and C. Cocchi, High-throughput analysis of surface facets: The example of cesium telluride, npj Comput. Mater. 10, 28 (2024).
[9] H.-D. Saßnick, F. Machado Ferreira De Araujo, J. Edzards, and C. Cocchi, Impact of Ligand Substitution and Metal Node Exchange in the Electronic Properties of Scandium Terephthalate Frameworks, Inorg. Chem. 63, 2098 (2024).
[10] J. Edzards, H.-D. Saßnick, J. Santana Andreo, and C. Cocchi, Tuning Structural and Electronic Properties of Metal-Organic Framework 5 by Metal Substitution and Linker Functionalization, J. Chem. Phys. 160, 184706 (2024).
Prof. Dr. Caterina Cocchi is Full Professor of theoretical solid-state physics at the Institute of Physics of the Carl von Ossietzky University Oldenburg. From April 2017 to March 2020 she was Junior Professor at the Physics Department of the Humboldt University in Berlin where she moved in 2013 as a post-doctoral researcher after obtaining her PhD in physics in 2012 at the University of Modena and Reggio Emilia, Italy. She investigates electronic structure and light-matter interaction in inorganic, organic, and hybrid materials using state-of-the-art ab initio methods. Among other activities, she is member of the advisory board of IOP “Electronic Structure” and of the scientific council of the North German Supercomputing Alliance. She is a passionate advocate for women in science and a mentor of young scientists in the STEM disciplines.
