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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…
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…
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…