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Inorganic Materials Modelling

Phosphorus helix Karttunen

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.

List of publications at research.aalto.fi.

Inorganic Materials Modelling Wiki

Reseach group members

Nina Glebko

Department of Chemistry and Materials Science
Doctoral Candidate

Niko Hellsten

Department of Chemistry and Materials Science
Postdoctoral Researcher
Antti Karttunen

Antti Karttunen

Department of Chemistry and Materials Science
Assistant Professor
Mikhail Kuklin

Mikhail Kuklin

Department of Chemistry and Materials Science
Postdoctoral Researcher
Jarno Linnera

Jarno Linnera

Department of Chemistry and Materials Science
Doctoral Candidate

Otso Pietikäinen

Department of Chemistry and Materials Science
Doctoral Candidate

Panu Viitaharju

Department of Chemistry and Materials Science
Research Assistant

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., Ab initio study on lattice thermal conductivity of Cu2O using GGA and hybrid density functional methods, Phys. Rev. B 201796, 014304 (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).
  • Härkönen V. J.; Karttunen, A. J. Ab initio computational study on the lattice thermal conductivity of Zintl clathrates [Si19P4]Cl4 and Na4[Al4Si19], Phys. Rev. B 201694, 054310 (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).

  • Sansone, G.; Maschio, L.; Karttunen, A. J., One-dimensional Phosphorus Nanostructures: from Nanorings to Nanohelices, Chem. Eur. J. 201723, 15884–15888 (DOI).
  • Karttunen, A J.; Usvyat, D.; Schütz, M.; Maschio, L., Dispersion Interactions in Silicon Allotropes, Phys. Chem. Chem. Phys. 201719, 7699–7707 (DOI).
  • Scheibe, B.; Rudel, S. S.; Buchner, M. R.; Karttunen, A. J.; Kraus, F., A 1D coordination polymer of UF5 with HCN as a ligand, Chem. Eur. J. 201723, 291–295 (DOI).
  • Jantke, L. A.; Stegmaier, S.; Karttunen, A. J.; Fässler, T. F., Slicing Diamond – A guide to deriving sp3-Si allotropes, Chem. Eur. J. 201723, 2734–2747 (DOI).
  • Sansone, G.; Maschio, L.; Usvyat, D.; Schütz, M.; Karttunen, A. J., Toward an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: a Periodic Quantum Chemical Approach, J. Phys. Chem. Lett. 20167, 131–136 (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.

  • Schneider, L.; Sivchik, V.; Chung, K.-Y.; Chen, Y.-T.; Karttunen, A. J.; Chou, P.-T.; Koshevoy, I.O., Cyclometallated Pt(II) Cyanometallates: Luminescent Blocks for Coordination Self-Assembly, Inorg. Chem. 201756, 4460–4468 (DOI).
  • Sivchik, V. V.; Solomatina, A. I.; Chen, Y.-T.; Karttunen, A. J; Tunik, S. P.; Chou, P.-T.; Koshevoy, I. O., Halogen Bonding to Amplify Luminescence: A Case Study Using A Platinum Cyclometalated Complex, Angew. Chem. Int. Ed. 201554, 14057–14060 (DOI).