1 citations · 1 across the 4 of their papers we have counts for
4 papers
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…
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…
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…