Inorganic Materials Modelling

The aim of our computational studies is to discover new inorganic materials for improving energy efficiency via thermoelectric applications (direct conversion of waste heat to electricity). Our current research focuses on transition metal oxides and sulfides, oxide-organic superlattices, and semiconducting group 14 clathrates. The computational work is conducted in close collaboration with the Inorganic Materials Chemistry group of Prof. Maarit Karppinen.

• Linnera, J.; Karttunen, A. J., Lattice dynamical properties of antiferromagnetic MnO, CoO, and NiO, and the lattice thermal conductivity of NiO, Phys. Rev. B., 2019, 100, 144307 (DOI).
• Karttunen, A. J.; Tynell, T.; Karppinen. M., Layer-by-Layer Design of Nanostructured Thermoelectrics: First-Principles Study of ZnO:Organic Superlattices Fabricated by ALD/MLD, Nano Energy 2016, 22, 338–348 (DOI).

New allotropes of main group elements are exciting both from the point of view of fundamental chemistry and prospective applications (for example, graphene and phosphorene). Within this topic we are collaborating closely with Prof. Thomas Fässler at Technical University of Munich and Dr. Lorenzo Maschio at University of Turin.

Another focus area within this topic is novel fluorine-based materials, which are being synthetized at the group of Prof. Florian Kraus (Philipps-Universität Marburg).

• Ivlev, S. I.; Karttunen, A. J.; Buchner, M.; Conrad, M.; Kraus, F., The Interhalogen Cations [Br₂F₅]⁺ and [Br₃F₈]⁺, Angew. Chem. Int. Ed. 2018, 57, 14640–14644. (DOI).
• Karttunen, A J.; Usvyat, D.; Schütz, M.; Maschio, L., Dispersion Interactions in Silicon Allotropes, Phys. Chem. Chem. Phys. 2017, 19, 7699–7707 (DOI).
• Schiegerl, L. J.; Karttunen, A. J.; Klein, W.; Fässler, T. F. Silicon Clusters with Six and Seven Unsubstituted Vertices via a Two-step Reaction from Elemental Silicon, Chem. Sci. 2019, 10, 9130–9139 (DOI).

Efficient luminophores possess high application potential in areas such as electroluminescent devices, bioimaging, and nonlinear optical technologies. Our work in this area is based on a long-standing collaboration with the group of Prof. Igor Koshevoy at the University of Eastern Finland.

• Shakirova, J. R.; Grachova, E. V.; Gurzhiy, V. V.; Thangaraj, S.; Jänis, J.; Karttunen, A. J.; Tunik, S. P.; Koshevoy, I. O., Heterometallic cluster-capped tetrahedral assemblies with postsynthetic modification of the metal cores, Angew. Chem. Int. Ed. 2018, 57, 14154–14158. (DOI).
• Belyaev, A.; Cheng, Y.-H.; Liu, Z.-L.; Karttunen, A. J.; Chou, P.-T.; Koshevoy, I. O., A Facile Molecular Machine: Optically Triggered Counterion Migration via Charge Transfer of Linear D-π-A Phosphonium Fluorophores, Angew. Chem. Int. Ed. 2019, 58, 13456–13465 (DOI).