Inorganic Materials Modelling
Our research areas:
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Thermoelectric materials for improving energy efficiency
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New materials based on main group elements
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Virtual and extended reality in chemical education (http://lab.aalto.fi)
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 2016, 22, 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. 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).
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).
Reseach group members:
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
Get to know us: Assistant Professor Antti Karttunen
Combining virtual reality with teaching.
Atomic-level understanding of materials facilitates product development
Project aims to achieve scientific breakthroughs and create new business.
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.
Virtuality becoming part of everyday studies
New learning methods will transport students into a world of games, augmented reality and videos.
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.
Latest publications:
Experimental and computational study of the role of defects and secondary phases on the thermoelectric properties of TiNi1+xSn (0 ≤ x ≤ 0.12) half Heusler compounds
A Fresh Look at a Well-Known Solid: Structure, Vibrational Spectra, and Formation Energy of NaNH2
Overcoming the Sticking Point: Electrical Conductivity of Carbon Nanotube Networks Containing 3d Metals
Elastic Properties of Binary d-Metal Oxides Studied by Hybrid Density Functional Methods
A Computational Study on Closed-Shell Molecular Hexafluorides MF6 (M=S, Se, Te, Po, Xe, Rn, Cr, Mo, W, U) – Molecular Structure, Anharmonic Frequency Calculations, and Prediction of the NdF6 Molecule
A Dinuclear Uranium Complex [{UO2F2(NH3)}2(μ-F)2]2− from Reaction of TlF and UO2F2 in Liquid Anhydrous Ammonia and Fluoride Ion Affinities for Some Uranyl(VI) Species [UO2Fx]2−x and [UO2Fx(NH3)5−x]2−x
Structural characteristics of mixed nido-[Si9−xGex]4− (x=1, 2) Zintl clusters in solution and within solvent crystals
Tunable Low-Temperature Thermoelectric Transport Properties in Layered CuCr(S1-xSex)2 System
Evolutionary Algorithm-Based Crystal Structure Prediction of CuxZnyOz Ternary Oxides
[(μ3-F)(BrF5)3]− – An Unprecedented Molecular Fluoridobromate(V) Anion in Cs[Br3F16]
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