相关论文: Defect Physics of Pseudo-cubic Mixed Halide Lead P…
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…
Stability and toxicity issues with the hybrid lead iodide perovskite MAPbI$_3$ necessitate a hunt for potential alternatives. Here, we shed light on promising photovoltaic properties of gold mixed-valence halide perovskites…
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 detail, here we focus on compound defects that are more…
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…
The recent reaching of 20% of conversion efficiency by solar cells based on metal hybrid perovskites (MHP), e.g., the methylammonium (MA) lead iodide, CH3NH3PbI3 (MAPbI3), has excited the scientific community devoted to the photovoltaics…
The chemical stability of methylammonium lead iodide (\ce{MAPbI3}) under humid conditions remains the primary challenge facing halide perovskite solar cells. We investigate defect processes in the water-intercalated iodide perovskite…
Organic-inorganic hybrid perovskite architecture could serve as a robust platform for materials design to realize functionalities beyond photovoltaic applications. We explore caloric effects in organometal halide perovskites, taking…
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)…
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…
We consider the Br vacancy in CsPbBr3 as a prototype for the impact of structural dynamics on defect energetics in halide perovskites (HaPs). Using first-principles molecular dynamics based on density functional theory, we find that the…
Point defects in metal halide perovskites play a critical role in determining their properties and optoelectronic performance; however, many open questions remain unanswered. In this work, we apply impedance spectroscopy and deep-level…
We have developed a multi-scale model for organic-inorganic hybrid perovskites (HPs) that applies quantum mechanical (QM) calculations of small HP supercell models to large coarse-grained structures. With a mixed quantum-classical hopping…
It is now widely recognized that surface and interfacial defects exhibit distinct behavior compared to bulk defects in metal halide perovskites. However, the transition from bulk to surface behavior and the spatial extent of the surface's…
The electronic structure evolution of deficient halide perovskites with a general formula $(A,A')_{1+x}M_{1-x}X_{3-x}$ was investigated using the density functional theory. The focus is placed on characterization of changes in the band gap,…
Halide vacancies are the dominant point defects in perovskites with VCl identified as a detrimental trap for the optoelectronic performance of CsPbCl3, with applications ranging from photodetectors to solar cells. Understanding these…
Inorganic halide perovskite \ce{Cs(Rb)PbI3} has attracted significant research interest in the application of light-absorbing material of perovskite solar cells (PSCs). Although there have been extensive studies on structural and electronic…
Under external stimuli, lead halide perovskites exhibit large atomic fluctuations, impacting optical and electron transport properties that affect device performance in operational settings. However, a thorough understanding of the atomic…
This paper presents a first step toward a pragmatic phenomenological multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and…
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 associated with organic cations. To find a compromise between the…
Shining light on a mixed ionic-electronic conductor induces variations in both its electronic and ionic behaviors. While optoelectronic processes in semiconductors with negligible ionic conductivities are well understood, the role of mobile…