68 citations · 200 across the 13 of their papers we have counts for
13 papers
Chiral Surface Phonons
Mike Pols, Nicola A. Spaldin
We use symmetry arguments combined with density functional theory to demonstrate that surfaces of centrosymmetric crystalline materials host surface phonons that are chiral. As mod…
Anisotropic Defect Diffusion in Layered CsPbBrI Perovskites
Konrad Wilke, Mike Pols, Titus S. van Erp +2
Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive forc…
Halide diffusion in mixed-halide perovskites and heterojunctions
Viren Tyagi, Mike Pols, Geert Brocks +1
Migration of halide defects guides ion transport in metal halide perovskites and controls the kinetics of halide mixing and phase separation. We study the diffusion of halide vacan…
Lattice excitations with finite polarization and magnetization
Mike Pols, Carl P. Romao, Dominik M. Juraschek
Ferrons are a type of quasiparticle corresponding to elementary excitations of the ferroelectric order. Analogously to how magnons modulate and transport magnetization, ferrons mod…
Impact of Metal Cation on Chiral Properties of 2D Halide Perovskites
Mike Pols, Helena Boom, Geert Brocks +2
Chiral two-dimensional (2D) halide perovskites are formed by embedding chiral organic cations in a perovskite crystal structure. The chirality arises from distortions of the 2D met…
Chiral Phonons in 2D Halide Perovskites
Mike Pols, Geert Brocks, Sofía Calero +1
Phonons in chiral crystal structures can be circularly polarized, making them chiral. Chiral phonons carry angular momentum, which is observable in heat currents, and, via coupling…
Tracing Ion Migration in Halide Perovskites with Machine Learned Force Fields
Viren Tyagi, Mike Pols, Geert Brocks +1
Halide perovskite optoelectronic devices suffer from chemical degradation and current-voltage hysteresis induced by migration of highly mobile charged defects. Atomic scale molecul…
Temperature-Dependent Chirality in Halide Perovskites
Mike Pols, Geert Brocks, Sofía Calero +1
With the use of chiral organic cations in two-dimensional metal halide perovskites, chirality can be induced in the metal halide layers, which results in semiconductors with intrig…
Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations
Mike Pols, Adri C. T. van Duin, Sofía Calero +1
All-inorganic halide perovskites have received a lot of attention as attractive alternatives to overcome the stability issues of hybrid halide perovskites that are commonly associa…
What Happens at Surfaces and Grain Boundaries of Halide Perovskites: Insights from Reactive Molecular Dynamics Simulations of CsPbI
Mike Pols, Tobias Hilpert, Ivo Filot +3
The commercialization of perovskite solar cells is hindered by the poor long-term stability of the metal halide perovskite (MHP) light absorbing layer. Solution processing, the com…
A Reparameterized Density Functional Tight-Binding Method for Engineering phase-stable CsPbX\textsubscript{3} Perovskites
Sander Raaijmakers, Mike Pols, José Manuel Vicent-Luna +1
Halide perovskites are a promising class of materials for optoelectronic applications, due to their excellent optoelectronic performance. However, they suffer several dynamical deg…
A ReaxFF molecular dynamics study of hydrogen diffusion in ruthenium -- the role of grain boundaries
Chidozie Onwudinanti, Mike Pols, Geert Brocks +4
Ruthenium thin films can serve as protective caps for multi-layer extreme ultraviolet mirrors exposed to atomic hydrogen. Hydrogen permeation through ruthenium is problematic as it…
Atomistic insights into the degradation of halide perovskites: a reactive force field molecular dynamics study
Mike Pols, José Manuel Vicent-Luna, Ivo Filot +2
Halide perovskites make efficient solar cells due to their exceptional optoelectronic properties, but suffer from several stability issues. The characterization of the degradation…