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The emergence of methyl-ammonium lead halide (MAPbX3) perovskites motivates the identification of unique properties giving rise to exceptional bulk transport properties, and identifying future materials with similar properties. Here, we…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
Positronium atoms (Ps) are widely used as a probe to characterize voids or vacancies in non-metallic materials, where Ps annihilation lifetime is strongly modified by pickoff, depending on the size of the trapping cavity and on the…
We present first-principles approaches based on density functional theory for calculating positron states and annihilation characteristics in condensed matter. The treatment of the electron-positron correlation effects (the enhancement of…
We use path integral molecular dynamics simulations and theory to elucidate the interactions between charge carriers, as mediated by a lead halide perovskite lattice. We find that the charge-lattice coupling of MAPbI$_3$ results in a…
Positron Annihilation Lifetime Spectroscopy (PALS) is a well-established non-destructive technique used for nanostructural characterization of porous materials. It is based on the annihilation of a positron and an electron. Mean positron…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
Solar cells based on metal-halide perovskite absorber layers have resulted in outstanding photovoltaic devices with long non-radiative lifetimes as a crucial feature enabling high efficiencies. Long non-radiative lifetimes occur if the…
Hybrid halide perovskites are currently under intense investigation due to their potential applications in optoelectronics and solar cells. Among them, MAPbI$_3$ where MA stands for the methylammonium cation, exhibits ideal properties for…
We present Raman and terahertz absorbance spectra of methylammonium lead halide single crystals (MAPbX3, X = I, Br, Cl) at temperatures between 80 and 370 K. These results show good agreement with density-functional-theory phonon…
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 intrinsic point defects in six primary metal halide…
We characterized the formation of vacancies at a surface slab model and contrasted the results with the bulk of lead-halide perovskites using cubic and tetragonal CsPbI$_3$ as representative structures. The defect-free CsI-terminated (100)…
Lead iodide perovskites have attracted considerable interest in the upcoming photovoltaic technologies and optoelectronic devices. Therefore, an accurate theoretical description of the electronic and optical properties especially to…
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge carrier lifetimes, which are attributed to their dynamic…
Hybrid organic-inorganic halide perovskites have emerged as a disruptive new class of materials, exhibiting optimum properties for a broad range of optoelectronic applications, most notably for photovoltaics. The first report of highly…
Metal halide perovskite semiconductors have outstanding optoelectronic properties. Although these perovskites are defect-tolerant electronically, defects hamper their long-term stability and cause degradation. Density functional theory…
The measurement and description of the charge-carrier lifetime (tauc) is crucial for the wide-ranging applications of lead-halide perovskites. We present time-resolved microwave-detected photoconductivity decay (TRMCD) measurements and a…
Metal halide perovskites APbX3 (A+ = FA+ (formamidinium), MA+ (methylammonium) or Cs+, X- = I-, Br-) are considered as prominent innovative components in nowadays perovskite solar cells. Crystallization of these materials is often…
Based on density functional theory (DFT), the formation energies of intrinsic vacancy defects (VC, VSi, and VSi+C) and oxygen-related defects (OC, OSi, OCVSi, and OSiVC) in 3C-SiC are systematically investigated. The results indicate that…
Halide perovskites are known for their rich phase diagram and superior performance in diverse optoelectronics applications. The latter property is often attributed to the long electron-hole recombination time, whose underlying physical…