Dr. Marcelo A. Malagutti

Biography and Research Activities

He holds a Bachelor's degree (2019) and a Master's degree (2021) in Physics from the Federal University of Santa Catarina (UFSC). He has experience in Condensed Matter Physics, with an emphasis on nanocrystal structures, working on the following topics: mechanochemical (MQ) synthesis of transition-metal chalcogenides, X-ray powder diffraction (XRPD), transmission electron microscopy (TEM), and magnetometry. His Master's research focused on understanding the mechanochemical synthesis of cobalt tellurides, exploring their entire phase diagram and investigating their potential as sensors for ferulic acid detection using voltammetric techniques.

Currently, he is pursuing his PhD at the University of Trento under the supervision of Prof. Paolo Scardi and Prof. Narges Ataollahi. His PhD research focuses on the synthesis, characterization, and application of thermoelectric ternary and quaternary compounds based on environmentally friendly zinc-blende structured materials. Regarding bulk samples, the relationship between microstructure and thermoelectric properties has been thoroughly investigated for low-density Cu₂₊ᵧZn₁₋ᵧSnSₓSe₄₋ₓ, including stacking fault analysis via X-ray powder diffraction. The work also involves the fabrication of thermoelectric generators using dry methods (thermal evaporation techniques) and ink-based approaches, employing p-type CuFeS₂ and Cu₂SnS₃ synthesized via ball milling. In parallel, he has contributed to understanding the thermal diffuse component in X-ray diffraction patterns and pair distribution functions, using both molecular dynamics simulations and laboratory/synchrotron experiments, successfully modeling the dynamic properties of Pd, Ag₂O, and Cr-steel powders.

PhD Activities

1st year

• Research activities

  CuFeS2 thin film materials were fabricated via ball-milling, thermal evaporation, and sulfurization techniques. The optimization of the synthesis was performed.

  
  
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  The films were employed to produce a thermoelectric generator. Further characterization was carried out. Cu2.125Zn0.875SnSxSe4-x (CZTSSe) bulk pallets were produced by ball milling. Their thermoelectric properties were investigated.The output of the research for the CuFeS2 thin films was published here: https://doi.org/10.3390/app131810172 . The generator performance was measured with the current and voltage characterization system available in the department. Characterization of electronic conductivity, charge carrier concentration, and charge carrier mobility were made via hall-effect measurements. X-ray diffraction was performed for phase identification and microstructural analysis. Scanning Electron Microscopy and Energy Dispersive X-ray Spectroscopy were also made to investigate the surface morphology and stoichiometry balance of the films. Regarding the CZTSSe, 5 pallets were synthesized. The thermoelectric performance of the bulk pallets was measured, such as electronic conductivity, Seebeck voltage, and thermal conductivity. The resulting figure of merit, related to the thermoelectric efficiency was also estimated from these values. Further X-ray characterization and Raman were performed, at room temperature and high temperatures.

  
  

  Research output

  • Nautiyal, H., Lohani, K., Mukherjee, B., Isotta, E., Malagutti, M. A. , Ataollahi, N., Pallecchi, I., Putti, M., Misture, S. T., Rebuffi, L., & Scardi, P. (2023). Mechanochemical Synthesis of Sustainable Ternary and Quaternary Nanostructured Cu2SnS3, Cu2ZnSnS4, and Cu2ZnSnSe4 Chalcogenides for Thermoelectric Applications. Nanomaterials, 13(2), 366.
    https://doi.org/10.3390/nano13020366
  • Binayak Mukherjee, Eleonora Isotta, Marcelo Augusto Malagutti, Ketan Lohani, Luca Rebuffi, Carlo Fanciulli, Paolo Scardi, Thermoelectric performance in disordered Cu2ZnSnSe4 nanostructures driven by ultra-low thermal conductivity, Journal of Alloys and Compounds, 933,2023,167756.
    https://doi.org/10.1016/j.jallcom.2022.167756
  • Malagutti, M. A., Lohani, K., D’Incau, M., Nautiyal, H., Ataollahi, N., & Scardi, P. (2023). Optimizing CuFeS2 Chalcopyrite Thin Film Synthesis: A Comprehensive Three-Step Approach Using Ball-Milling, Thermal Evaporation, and Sulfurization Applied for Thermoelectric Generation. Applied Sciences, 13(18), 10172.
    https://doi.org/10.3390/app131810172

2nd year

• Research activities

  Synthesis, characterization, and application of CuFeS2, Cu2SnS3, and Cu2+yZn1-ySnSexS4-x were performed. X-ray studies on the thermal diffuse scattering of monoatomic and diatomic systems were performed.

  
  
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  The sulfurization process of the CuFeS2 was further improved from last year, with publications here https://doi.org/10.1021/acsaelm.4c01248 . Cu2SnS3 was also synthesized in a similar procedure with results already published https://doi.org/10.1007/s10853-024-10104-w . The stacking faults mechanism of Cu2+yZn1-ySnSexS4-x were investigated and the optimized doping composition for this system was obtained. Regarding X-ray diffraction theory studies, Pd was employed to investigate the thermal diffuse scattering of monoatomic face-centred cubic structures with results already published https://doi.org/10.1021/acs.cgd.3c01507 . Ag2O served as the test case for binary compounds which is currently published on https://doi.org/10.1107/S1600576724010756 .

  
  

  Research output

  • Paolo Scardi and Marcelo Augusto Malagutti, Thermal Diffuse Scattering from Nanocrystalline Systems Crystal Growth & Design 2024 24 (11), 4380-4392.
    https://doi.org/10.1021/acs.cgd.3c01507
  • Bernard, T., Malagutti, M.A., Lohani, K. et al. Environmentally friendly p-type CTS-based thin-film thermoelectric generator. J Mater Sci 59, 15491–15503 (2024).
    https://doi.org/10.1007/s10853-024-10104-w
  • Marcelo Augusto Malagutti, Ketan Lohani, Ivan Caño Prades, Alejandro Navarro-Güell, Tanguy Bernard, Andrea Chiappini, Edgardo Saucedo, Narges Ataollahi, and Paolo Scardi, CuFeS2/Cu2S/FeS2 Composite to Increase the Performance of Thin-Film Thermoelectric Generators Based on Sustainable Materials, ACS Applied Electronic Materials 2025 7 (1), 21-32.
    https://doi.org/10.1021/acsaelm.4c01248
  • Varun Donnakatte Neelalochana, Eleonora Tomasino, Marcelo Augusto Malagutti, Ines Mancini, Andrea Chiappini, Sandeep Shadakshari, Maxwell W. Terban, Bernd Hinrichsen, Paolo Scardi, Narges Ataollahi, Impact of functionalized titanium oxide on anion exchange membranes derived from chemically modified PET bottles, Electrochimica Acta, Volume 507,2024,145170.
    https://doi.org/10.1016/j.electacta.2024.145170

3rd year

• Research activities

  In the present year, the understanding of the stacking fault mechanism of the entire Cu₂₊ᵧZn₁₋ᵧSnSₓSe₄₋ₓ series was achieved, together with its thermoelectric characterization.

  
  
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  On the diffraction field, the dynamic structure of Ag2O was thoroughly analyzed via thermal diffuse scattering modelling combined with Ab-initio simulation studies. A new reference material for the line profile analysis of X-ray powder diffraction is developed in the form of the Fe-steel powders. The use of large langue models was also understood for the creation of microstructural shapes and defects via ChatGPT, following a trend on the use of artificial intelligence in science for improving the analysis of X-ray powder patterns.

  
  

  Research output

  • Malagutti, M. A., Mukherjee, B., Nautiyal, H., Bette, S., Ataollahi, N., Dinnebier, R. & Scardi, P. (2025). Thermal diffuse scattering analysis of Ag2O binary system via X-ray powder diffraction. J. Appl. Cryst. 58, 18-30.
  • M. Sheikholeslami, N. Ataollahi, P. Scardi, M.A. Malagutti, Performance evaluation of a solar dish system with hybrid nanofluid cooling and sustainable thermoelectric power generation: Incorporating experimental property data, Solar Energy Materials and Solar Cells, Volume 285, 2025, 113508.
    https://doi.org/10.1016/j.solmat.2025.113508
  • Marcelo Augusto Malagutti, Eleonora Isotta, Sebastian Bette, Himanshu Nautiyal, Binayak Mukherjee, Andrea Chiappini, Jurgen Smet, Carlos Eduardo Maduro Campos, Robert Dinnebier, Narges Ataollahi, Rosa Di Maggio, and Paolo Scardi. Investigating the Cubic-to-Tetragonal Phase Transition of Cu2+yZn1–ySnSxSe4–x Solid Solutions. Crystal Growth & Design Article ASAP.
    https://doi.org/10.1021/acs.cgd.5c00935
  • Scardi, P. & Malagutti, M. A. (2025). Artificial intelligence in action: building simulation and analysis tools for powder diffraction. Acta Cryst. A81, 401-404.
  • Scardi, P., D'Incau, M., Malagutti, M. A., Terban, M. W., Hinrichsen, B. & Fitch, A. N. (2025). A reference material for X-ray diffraction line profile analysis. J. Appl. Cryst. 58, 1764-1777.