Department of Chemistry and Materials Science

Inorganic Materials Modelling

We investigate the structures and properties of inorganic materials using quantum chemical computational methods. One of the main goals is to discover novel functional materials for improving energy efficiency.
Phosphorus helix Karttunen

Our research areas:

  1. Thermoelectric materials for improving energy efficiency

  2. New materials based on main group elements

  3. Virtual and extended reality in chemical education

1. Thermoelectric materials for improving energy efficiency

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 201622, 338–348 (DOI).

2. New materials based on main group elements

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. 201719, 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).

3. Photophysics and structural chemistry of organometallic luminophores

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. lgor 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).

Latest publications:

The Crystal Structure of MnF3 Revisited

Jascha Bandemehr, Christiane Stoll, Gunter Heymann, Sergei I. Ivlev, Antti J. Karttunen, Matthias Conrad, Hubert Huppertz, Florian Kraus 2020 Zeitschrift fur Anorganische und Allgemeine Chemie

A brief visit to the BeCl2/ZnCl2 system and the prediction of a new polymorph of ZnCl2

H. Lars Deubner, Jascha Bandemehr, Antti J. Karttunen, Florian Kraus 2020 Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences

Evolutionary Algorithm-based Crystal Structure Prediction for Gold(I) Fluoride

Kim Eklund, Mikhail S. Kuklin, Florian Kraus, Antti J. Karttunen 2020 ChemPhysChem

Atomic/molecular layer deposition and electrochemical performance of dilithium 2-aminoterephthalate

Juho Heiska, Mikko Nisula, Eeva-Leena Rautama, Antti J. Karttunen, Maarit Karppinen 2020 Dalton Transactions

Compressive Properties of Micro-spherical SiO2 Particles

Niko Hellsten, Antti Karttunen, Charlotta Engblom, Alexander Reznichenko, Erika Rantala 2020 Advances in Powder and Ceramic Materials Science

Tailoring phonon modes of few-layered MoS2 by in-plane electric field

Sreemanta Mitra, Divya Srivastava, Shib Shankar Singha, Saurav Dutta, Biswarup Satpati, Maarit Karppinen, Arindam Ghosh, Achintya Singha 2020 npj 2D Materials and Applications

Speciation of Be2+in acidic liquid ammonia and formation of tetra- and octanuclear beryllium amido clusters

Matthias Müller, Antti J. Karttunen, Magnus R. Buchner 2020 Chemical Science

Rb2[U(NH2)6], a Rubidium Hexaamidouranate(IV) obtained from the Reaction of UI3 with RbNH2 in Anhydrous Ammonia

Stefan S. Rudel, Antti J. Karttunen, Florian Kraus 2020 Zeitschrift fur Anorganische und Allgemeine Chemie

Reactions in Anhydrous Liquid Ammonia : Syntheses and Crystal Structures of [M(NH3)8]I2 (M = Eu, Yb) with Bicapped Trigonal-Prismatic Octaammine Lanthanoid(II) Cations

Stefan S. Rudel, Tim Graubner, Antti J. Karttunen, Florian Kraus 2020 Zeitschrift fur Anorganische und Allgemeine Chemie

Synthesis and Characterization of the Tetrafluoridochlorates(III) A[ClF4] (A = K, Rb, Cs)

Benjamin Scheibe, Sergei I. Ivlev, Antti J. Karttunen, Florian Kraus 2020 European Journal of Inorganic Chemistry
More information on our research in the Research database.
Research database
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