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20 papers
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…
Efficient Extraction of Hot Carriers in Perovskite Quantum Dot through Building State Coupled Complex
Yusheng Li, Junke Jiang, Dandan Wang +12
Utilizing hot carriers is the crucial approach for solar cell to exceed the thermodynamic detailed balance limit, yet effective extraction of hot carriers in absorber materials via…
Light-tunable three-phase coexistence in mixed halide perovskites
Zehua Chen, Geert Brocks, Shuxia Tao +1
Mixed iodine-bromine perovskites used in solar cells undergo below a critical temperature an intrinsic demixing into phases with different iodine-bromine compositions. In addition,…
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…
The thermodynamic trends of intrinsic defects in primary halide perovskites: A first-principles study
Haibo Xue, Geert Brocks, Shuxia Tao
Defects in halide perovskites play an essential role in determining the efficiency and stability of the resulting optoelectronic devices. Here, we present a systematic study of int…
Transferable classical force field for pure and mixed metal halide perovskites parameterized from first principles
Juan Antonio Seijas-Bellido, Bipasa Samanta, Karen Valadez-Villalobos +8
Many key features in photovoltaic perovskites occur in relatively long time scales and involve mixed compositions. This requires realistic but also numerically simple models. In th…
The Role of Solvents in the Formation of Methylammonium Lead Triiodide Perovskite
Junke Jiang, José Manuel Vicent-Luna, Shuxia Tao
Metal halide perovskites (MHPs) are gaining increasing attention as low-cost, high-performance semiconductors for optoelectronics. In particular, their solution processing is compa…
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…
Efficient Computation of Metal Halide Perovskites Properties using the Extended Density Functional Tight Binding: GFN1-xTB Method
J. M. Vicent-Luna, S. Apergi, S. Tao
In recent years, metal halide perovskites (MHPs) for optoelectronic applications have attracted the attention of the scientific community due to their outstanding performance. The…
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…
First-principles calculations of defects in metal halide perovskites: a performance comparison of density functionals
Haibo Xue, Geert Brocks, Shuxia Tao
Metal halide perovskite semiconductors have outstanding optoelectronic properties. Although these perovskites are defect-tolerant electronically, defects hamper their long-term sta…
Tuning the Electronic Levels of NiO with Alkali Halides Surface Modifiers for Perovskite Solar Cells
Sofia Apergi, Geert Brocks, Shuxia Tao
Favorable optoelectronic properties and ease of fabrication make NiO a promising hole transport layer for perovskite solar cells. To achieve maximum efficiency, the electronic leve…
Efficient Modelling of Ion Structure and Dynamics in Inorganic Metal Halide Perovskites
Salvador Rodriguez-Gomez Balestra, Jose Manuel Vicent-Luna, Sofia Calero +2
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellen…
Absolute energy level positions in tin and lead based halide perovskites
Shuxia Tao, Ines Schmidt, Geert Brocks +4
Metal-halide perovskites are promising materials for future optoelectronic applications. One intriguing property, important for many applications, is the tunability of the band gap…
Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense
Shuxia Tao, Xi Cao, Peter Bobbert
The outstanding optoelectronics and photovoltaic properties of metal halide perovskites, including high carrier motilities, low carrier recombination rates, and the tunable spectra…
Optical properties of silicon rich silicon nitride (SixNyHz) from first principles
Shu Xia Tao, Anne M. M. G. Theulings, Violeta Prodanović +2
The real and imaginary parts of the complex refractive index of SixNyHz have been calculated using density functional perturbation theory. Optical spectra for reflectivity, adsorpt…