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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…