Functional Materials

Group members of the Functional materials research group

Research group description

FunMaters at NANOMO Unit is dedicated to designs and functionalization of novel nano- and structure materials ranging from inorganic layered crystals, synthetic semiconductors, bionic polymers to advanced metal alloys. Understanding of material properties at the atomic and molecular level is reached through cutting-edge synchrotron radiation-based characterization techniques and first-principles computations.

FunMaters is implementing investigations of advanced metals down to physical levels, as a part of the Academy of Finland profile project of Genome of Steel. It is in charge of 1 Research-to-Business project supported by BusinessFinland to scale up novel nanopatterned surface for various applications. An ERC-Consolidator project CATCH is designed to reach a cross dimensional strategy in 2D semiconductor materials activations. FunMaters is also a partner of the EIT-Rawmaterials project “Metallic materials exploration at Large-Scale Facilities”. 

Selected Publications


Talebi, P., Kistanov A. A., Rani, E., Singh, H., Pankratov V., Pankratova V., King, G., Huttula, M., Cao, W., Unveiling the role of carbonate in nickel-based plasmonic core@shell hybrid nanostructure for photocatalytic water splitting. Applied Energy, 322, 119461, (2022)

Singh, H., Xiong, Y., Rani, E., Wang, S., Karbach, M., Zhou, T., Yao, H., Niu, Y., Zakharov, A., King, G., de Groot, F. M. F., Kömi, J., Huttula, M., Cao, W., Unveiling nano-scaled chemical inhomogeneity impacts on corrosion of Ce-modified 2507 super-duplex stainless steels. npj Materials Degradation, 6, 54, (2022)

Wang, S., Rani, E., Gyakwaa, F., Singh, H., King, G., Shu, Q., Cao, W., Huttula, M., Fabritius, T., Unveiling Non-isothermal Crystallization of CaO–Al2O3–B2O3–Na2O–Li2O–SiO2 Glass via In Situ X-ray Scattering and Raman Spectroscopy. Inorganic Chemistry, 61, 18, 7017-7025, (2022)

Kistanov, A. A., Rani, E., Singh, H., Fabritius, T., Huttula, M., Cao, W., Discerning phase-matrices for individual nitride inclusions within ultra-high-strength steel: experiment driven DFT investigation. Physical Chemistry Chemical Physics, 24, 1456-1461, (2022)


Wang, S., Kistanov, A. A., King, G., Ghosh, S., Singh, H., Pallaspuro, S., Rahemtulla, A., Somani, M., Kömi, J. Cao, W., Huttula, M., In-situ quantification and density functional theory elucidation of phase transformation in carbon steel during quenching and partitioning. Acta Materialia, 221, 117361, (2021)

Singh, H., Shu, Q., King, G., Liang, Z., Wang, Z., Cao, W., Huttula, M., Fabritius, T., Structure and viscosity of CaO–Al2O3–B2O3–BaO slags with varying mass ratio of BaO to CaO. Journal of the American Ceramic Society, 104, 9, 4505-4517, (2021)

Singh, H., Alatarvas, T, Kistanov, A. A., Aravindh, A. S., Wang, S., Zhu, L., Sarpi, B., Niu, Y., Zakharov, A., de Groot F. M. F., Huttula, M., Cao, W., Fabritius, T., Unveiling interactions of non-metallic inclusions within advanced ultra-high-strength steel: A spectro-microscopic determination and first-principles elucidation. Scripta Materialia, 197, 113791, (2021)

Kistanov, A. A., Shcherbinin S. A., Ustiuzhanina, S. V., Huttula, M., Cao, W., Nikitenko, V. R., Prezhdo, O. V., First-Principles Prediction of Two-Dimensional B3C2P3 and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy Applications. Journal of Physical Chemistry Letters, 12, 13, 3436-3442, (2021)

Talebi, P., Singh, H., Rani, E., Huttula, M., Cao, W., Surface plasmon-driven photocatalytic activity of Ni@NiO/NiCO3 core–shell nanostructures. RCS Advances, 11, 2733-2743, (2021)


Kistanov, A. A., Cao, W., Huttula, M., Khadiullin, S. K., Korznikova, E. A., Smirnov, A., Wang, X., Zhuk, S., Impact of various dopant elements on the electronic structure of Cu2ZnSnS4 (CZTS) thin films: a DFT study. CrystEngComm, 22, 35, 5786-5791, (2020)

Kistanov, A. A., Korznikova, E. A., Huttula, M., Cao, W., The interaction of two-dimensional α-and β-phosphorus carbide with environmental molecules: A DFT study. Physical Chemistry Chemical Physics, 22, 11307-11313, (2020)