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. 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).

Related content:

New Academy Projects to be launched in September

New Academy Projects funded by the Academy of Finland involve expertise from all six Aalto schools

Organ type of image with white "veins" and small bacteria dots in red background, original image by Valeria Azovskaya

Get to know us: Assistant Professor Antti Karttunen

Combining virtual reality with teaching.

Antti at Aalto Unviersity smiling towards the camera

Atomic-level understanding of materials facilitates product development

Project aims to achieve scientific breakthroughs and create new business.

Kiteistä sellulosaa atomitasolla, kuva: Antti Karttunen

Professor Karttunen had enough of clicking on two-dimensional molecular models – the virtual world brings chemistry alive

Virtual reality helps students to understand the three-dimensional nature of chemistry.

Virtuaalitodellisuus auttaa opiskelijaa hahmottamaan kemian kolmiulotteisuuden.

Virtuality becoming part of everyday studies

New learning methods will transport students into a world of games, augmented reality and videos.

Kuvituskuva esittää lisättyä todellisuutta kännykän näytöllä. Kuvitus: Parvati Pillai.

Special journal issue showcases Aalto University’s materials research

The special issue of Advanced Electronic Materials published by Wiley Inc. presents 12 articles on materials research conducted at Aalto University.

Assistant Professor Antti Karttunen and the research group combined electronic materials with cotton. Photo: Mikko Raskinen, Aalto University

Latest publications:

Thermal and mechanical properties of the clathrate-II Na24Si136

Matt Beekman, Antti J. Karttunen, Winnie Wong-Ng, Mingjian Zhang, Yu Sheng Chen, Christian Posadas, Andrew Jarymowycz, E. Cruse, Wanyue Peng, Alexandra Zevalkink, James A. Kaduk, George S. Nolas 2022 Physical Review B

Multiple Emission of Phosphonium Fluorophores Harnessed by the Pathways of Photoinduced Counterion Migration

Andrey Belyaev, Bo-Kang Su, Yu-Hsuan Cheng, Zong-Ying Liu, Nasrulla Majid Khan, Antti J. Karttunen, Pi-Tai Chou, Igor O. Koshevoy 2022 Angewandte Chemie - International Edition

Surprises in the Solvent-Induced Self-Ionization in the Uranium Tetrahalide UX4(X = Cl, Br, I)/Ethyl Acetate System

H. Lars Deubner, Tim Graubner, Magnus R. Buchner, Florian Weigend, Sergei I. Ivlev, Antti J. Karttunen, Florian Kraus 2022 ACS Omega

Structural Properties and Magnetic Ground States of 100 Binary d-Metal Oxides Studied by Hybrid Density Functional Methods

Mikhail S. Kuklin, Kim Eklund, Jarno Linnera, Artturi Ropponen, Nikolas Tolvanen, Antti J. Karttunen 2022 Molecules

Free and open source software for computational chemistry education

Susi Lehtola, Antti J. Karttunen 2022 Wiley Interdisciplinary Reviews: Computational Molecular Science

Expanding the hydride chemistry: antiperovskites A3MO4H (A = Rb, Cs; M = Mo, W) introducing the transition oxometalate hydrides

Alexander Mutschke, Annika Schulz, Marko Bertmer, Clemens Ritter, Antti J. Karttunen, Gregor Kieslich, Nathalie Kunkel 2022 Chemical Science


Sreyan Raha, Divya Srivastava, Subhajit Biswas, Adrià Garcia-Gil, Antti J. Karttunen, Justin D. Holmes, Achintya Singha 2022
More information on our research in the Research database.
Research database
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