Decoupling the effects of defects on efficiency and stability through phosphonates in stable halide perovskite solar cells H Xie, Z Wang, Z Chen, C Pereyra, M Pols, K Gałkowski, M Anaya, S Fu, ...
Joule 5 (5), 1246-1266, 2021
101 2021 Effect of triplet confinement on triplet–triplet annihilation in organic phosphorescent host–guest systems A Ligthart, X de Vries, L Zhang, MCWM Pols, PA Bobbert, H van Eersel, ...
Advanced Functional Materials 28 (52), 1804618, 2018
69 2018 Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3: A Reactive Force Field Molecular Dynamics Study M Pols, JM Vicent-Luna, I Filot, ACT Van Duin, S Tao
The Journal of Physical Chemistry Letters 12 (23), 5519-5525, 2021
38 2021 Engineering the phases and heterostructures of ultrathin hybrid perovskite nanosheets Y Sun, Y Yin, M Pols, J Zhong, Z Huang, B Liu, J Liu, W Wang, H Xie, ...
Advanced Materials 32 (34), 2002392, 2020
33 2020 What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI3 M Pols, T Hilpert, IAW Filot, ACT Van Duin, S Calero, S Tao
ACS Applied Materials & Interfaces 14 (36), 40841–40850, 2022
21 2022 How fast do defects migrate in halide perovskites: insights from on-the-fly machine-learned force fields M Pols, V Brouwers, S Calero, S Tao
Chemical Communications 59 (31), 4660-4663, 2023
8 2023 The role of sulfur in sulfur-doped copper (I) iodide p-type transparent conductors AS Mirza, M Pols, W Soltanpoor, S Tao, G Brocks, M Morales-Masis
Matter 6 (12), 4306-4320, 2023
5 2023 Over-18%-Efficiency Quasi-2D Ruddlesden–Popper Pb–Sn Mixed Perovskite Solar Cells by Compositional Engineering Z Qin, M Pols, M Qin, J Zhang, H Yan, S Tao, X Lu
ACS Energy Letters 8 (7), 3188-3195, 2023
5 2023 Refined GFN1-xTB Parameters for Engineering Phase-Stable CsPbX3 Perovskites S Raaijmakers, M Pols, JM Vicent-Luna, S Tao
The Journal of Physical Chemistry C 126 (22), 9587–9596, 2022
4 2022 A ReaxFF molecular dynamics study of hydrogen diffusion in ruthenium–the role of grain boundaries C Onwudinanti, M Pols, G Brocks, V Koelman, ACT Van Duin, T Morgan, ...
The Journal of Physical Chemistry C 126 (13), 5950-5959, 2022
3 2022 Sulphur-doped Copper (I) Iodide As Record Figure of Merit P-type Transparent Conductor AS Mirza, M Pols, W Soltanpoor, S Tao, G Brocks, M Morales-Masis
Available at SSRN 4450373, 2023
2 2023 Discrete Elemental Distributions inside a Single Mixed-Halide Perovskite Nanocrystal for the Self-Assembly of Multiple Quantum-Light Sources J Liu, C Zhu, M Pols, Z Zhang, F Hu, L Wang, C Zhang, Z Liu, S Tao, ...
Nano Letters 23 (21), 10089-10096, 2023
1 2023 Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations M Pols, ACT van Duin, S Calero, S Tao
The Journal of Physical Chemistry C 128 (9), 4111–4118, 2024
2024 Correction: How fast do defects migrate in halide perovskites: insights from on-the-fly machine-learned force fields M Pols, V Brouwers, S Calero, S Tao
Chemical Communications 60, 2816, 2024
2024 How Bromine Stabilizes CsPbI : Atomistic Insights from Reactive Molecular Dynamics Simulations M Pols, ACT van Duin, S Calero, S Tao
arXiv preprint arXiv:2309.09588, 2023
2023 Multiscale Modelling of Defects in Halide Perovskites—Implications for the Phase Stability and Degradation Reactions Induced by Thermochemical Stress M Pols, ACT van Duin, S Calero, S Tao
2022 A Reactive Force Field for Large Scale Simulations of Metal Halide Perovskites MCWM Pols, S Tao, IAW Filot
2021 Triplet-Triplet Annihilation in Organic Light Emitting Diodes M Pols
2018