718 citations · 734 across the 9 of their papers we have counts for
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Calculating the Circular Dichroism of Chiral Halide Perovskites: A Tight-Binding Approach
Sofia Apergi, Geert Brocks, Shuxia Tao
Chiral metal halide perovskites have emerged as promising optoelectronic materials for emission and detection of circular polarized visible light. Despite chirality being realized…
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…
Complete Suppression of Phase Segregation in Mixed-Halide Perovskite Nanocrystals under Periodic Heating
Shengnan Feng, Rentong Duan, Yu Ju +5
Under continuous light illumination, it is known that localized domains with segregated halide compositions form in semiconducting mixed-halide perovskites, thus severely limiting…
Defects in Halide Perovskites: Does It Help to Switch from 3D to 2D?
Haibo Xue, Zehua Chen, Shuxia Tao +1
Ruddlesden-Popper hybrid iodide 2D perovskites are put forward as stable alternatives to their 3D counterparts. Using first-principles calculations, we demonstrate that equilibrium…
Compound Defects in Halide Perovskites: A First-Principles Study of CsPbI
Haibo Xue, José Manuel Vicent-Luna, Shuxia Tao +1
Lattice defects affect the long-term stability of halide perovskite solar cells. Whereas simple point defects, i.e., atomic interstitials and vacancies, have been studied in great…
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…