PhD Candidate


Mike Pols received a double Bachelor degree (cum laude) in Applied Physics and Chemical Engineering from Eindhoven University of Technology (TU/e) in 2018. He continued studying at TU/e for a double Master degree in Applied Physics and Chemical Engineering which he graduated from in 2021. The work of his Master’s thesis was focused on the development of a reactive force field (ReaxFF) interatomic potential for large-scale reactive molecular dynamics simulations of metal halide perovskites. As a result of the interdisciplinary nature of his studies, Mike was invited to attend the prestigious interdisciplinary Lindau Nobel Meeting in 2020.

Continuing the line of research set out during his Master’s thesis, Mike joined the group in March 2021 as a doctoral candidate. The main aim of his project is the development of reactive interatomic potentials to study the dynamical properties of metal halide perovskites at the atomic and nanoscale for which he closely collaborates with the force field experts Sofia Calero (MSiM, TU/e) and Adri van Duin (Penn State University, US). Using both ReaxFF and machine-learning force fields (MLFFs), Mike has successfully studied the phase transitions, lattice dynamics, ion migration and degradation reactions in metal halide perovskites. The results of this work, which Mike has presented at several international conferences winning two poster awards, are summarized in various publications in high-ranking peer-reviewed journals.

In contrast to the perovskites that he studies on a day-to-day basis, Mike is very resilient to water as is demonstrated by his love for swimming and water polo, which he has now played for more than 20 years. If not in the pool, Mike can be found enjoying some peace and quiet at home with an occasional craft beer.

Publications: # equal contribution


  1. M. Pols, A.C.T. van Duin, S. Calero, S. Tao, Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations, J. Phys. Chem. C, 128, 9, 4111–4118 (2024).
  2. J. Liu, C. Zhu, M. Pols#, Z. Zhang, F. Hu, L. Wang, C. Zhang, Z. Liu, S. Tao, M. Xiao, X. Wang, Discrete Elemental Distributions inside a Single Mixed-Halide Perovskite Nanocrystal for the Self-Assembly of Multiple Quantum-Light Sources, Nano Letters, 23 (21), 10089-10096 (2023).
  3. A. Mirza, M. Pols, W. Soltanpoor, S. Tao, G. Brocks, M. Morales-Masis, The Role of Sulfur in Sulfur Doped Copper(I) Iodide p-type Transparent Conductors, Matter, 6, 1-15 (2023).
  4. Z. Qin, M. Pols, M. Qin, J. Zhang, H. Yan S. Tao, X. Lu, Over-18%-Efficiency Quasi-2D Ruddlesden–Popper Pb–Sn Mixed Perovskite Solar Cells by Compositional Engineering, ACS Energy Lett., 8 (7), 3188-3195 (2023).
  5. M. Pols, V. Brouwers, S. Calero, S. Tao, How Fast Do Defects Migrate in Halide Perovskites: Insights From On‑the‑Fly Machine‑Learned Force Fields, Chem. Commun., 59 (31), 4660-4663 (2023).
  6. M. Pols#, T. Hilpert#, I. Filot, A.C.T. van Duin, S. Calero, S. Tao, What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI3, ACS Appl. Mater. Interfaces, 14, 40841 40850 (2022).
  7. S. Raaijmakers, M. Pols, J. M. Vicent-Luna, S. Tao, Refined GFN1-xTB Parameters for Engineering Phase-Stable CsPbX3 Perovskites, J. Phys. Chem. C, 126 (22), 9587–9596 (2023).
  8. C. Onwudinanti, M. Pols, G. Brocks, V. Koelman, A.C T. van Duin, T. Morgan, S. Tao, A ReaxFF Molecular Dynamics Study of Hydrogen Diffusion in Ruthenium–The Role of Grain Boundaries, J. Phys. Chem. C, 126, 5950-5959 (2022).
  9. M. Pols, J.M. Vicent-Luna, I. Filot, A.C.T. van Duin, S. Tao, Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3: A Reactive Force Field Molecular Dynamics Study, J. Phys. Chem. Lett., 12, 5519-5525 (2021).
  10. H. Xie, Z. Wang, Z. Chen, M. Pols, S. Stranks, S. Tao, M. Grätzel, A. Hagfeldt, M. L. Cantu, et al. Decoupling the Effects of Defects on Efficiency and Stability Through Phosphonates in Stable Halide Perovskite Solar Cells, Joule, 5, 1246-1266 (2021).
  11. Y. Sun#, Y. Yin#, M. Pols#, G. Brocks, X. Wang, L. Wang, J. Wang, S. Tao, W. Huang, et al, Engineering the Phases and Heterostructures of Ultrathin Hybrid Perovskite Nanosheets, Adv. Mater., 32, 2002392 (2020).
  12. A. Ligthart, X. de Vries, L. Zhang, M. Pols, P. A. Bobbert, H. van Eersel, R. Coehoorn, Effect of Triplet Confinement on Triplet–Triplet Annihilation in Organic Phosphorescent Host–Guest Systems, Adv. Func. Mater., 28, 1804618 (2018).