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Van der Waals heterostructures of 2D layered materials have gained much attention due to their flexible electronic properties, which make them promising candidates for energy, sensing, catalytic, and biomedical applications. Lead iodide…
With the consideration of photon recycling effect, the efficiency limit of methylammonium lead iodide (CH3NH3PbI3) perovskite solar cells is predicted by a detailed balance model. To obtain convincing predictions, both AM 1.5 spectrum of…
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…
Despite the imperative importance in solar-cell efficiency, the intriguing phenomena at the interface between perovskite solar-cell and adjacent carrier transfer layers are hardly uncovered. Here we show that PbI$_2$/AI-terminated…
Metal halide perovskite solar cells have achieved dramatic improvements in their power conversion efficiency in the recent past. Since compositional engineering plays an important role in optimizing material properties, we investigate the…
Perovskite solar cells (PSCs) based on methylammonium lead iodide (MAPbI3) exhibit remarkable photovoltaic performance, where interface engineering with hole transport layers (HTLs) is crucial for optimizing charge transfer and device…
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…
With rapidly growing photoconversion efficiencies, hybrid perovskite solar cells have emerged as promising contenders for next generation, low-cost photovoltaic technologies. Yet, the presence of nanoscale defect clusters, that form during…
Understanding and controlling the energy level alignment at interfaces between lead halide perovskites and electron transport layers is crucial for optimizing charge extraction by minimizing recombination losses in high-efficiency…
The low ionization energy of an $A$ site molecule is a very important factor, which determines the thermodynamical stability of $A$PbI$_3$ hybrid halide perovskites, while the size of the molecule governs the stable phase at room…
Organic-inorganic halide perovskites, especially methylammonium lead halide, have recently led to a remarkable breakthrough in photovoltaic devices. However, due to the environmental and stability concerns of the heavy metal, lead, in these…
Perovskite materials are highly promising for a range of optoelectronic applications including energy conversion technologies, owing to their high charge-carrier mobilities, adaptability of bandgap tuning, and exceptional light-harvesting…
Ruddlesden-Popper hybrid iodide 2D perovskites are put forward as stable alternatives to their 3D counterparts. Using first-principles calculations, we demonstrate that equilibrium concentrations of point defects in the 2D perovskites…
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…
Hybrid Lead halide perovskites, despite having unique intrinsic properties with the possibility of flexible synthesis and device fabrication, still suffer from two fundamental issues, i.e. stability in external environment and toxicity due…
In the previous decade, there has been a significant advancement in the performance of perovskite solar cells (PSCs), characterized by a notable increase in efficiency from 3.8% to 25%. Nonetheless, PSCs face many problems when we…
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…
Vacancy-ordered double perovskites K2SnX6 (X = I, Br, Cl) attract significant research interest due to their potential application as light-absorbing materials in perovskite solar cells. However, a deep insight into their material…
Due to their high photovoltaic efficiency and low-cost synthesis, lead halide perovskites have attracted wide interest for application in new solar cell technologies. The most stable and efficient ABX$_3$ perovskite solar cells employ mixed…
Solar cells based on inorganic perovskite CsPbI3 are promising candidates to resolve the challenge of operational stability in the field of perovskite photovoltaics. For stable operation, however, it is crucial to thoroughly understand the…