Related papers: Efficiently charting the space of mixed vacancy-or…
The unique aspect of the hybrid perovskites is their tunability, allowing to engineer the bandgap via substitution. From application viewpoint, this allows creation of the tandem cells between perovskites and silicon, or two or more…
The optimization of properties of perovskite oxides has drawn interest on account of their diverse areas of application. In this work, the hierarchical clustering technique is used to reduce the multi-collinearity among selected features…
Halide perovskites (HPs) are widely viewed as promising photovoltaic and light-emitting materials for their suitable band gaps in the visible spectrum. Density functional theory (DFT) calculations employing (semi)local exchange-correlation…
Divalent cations mixed lead halide perovskites with enhanced performances, high stabilities, and reduced toxicity are requisite to make persistent progress in perovskite solar cells. However, the mixing strategy is not reported extensively…
Lead-free halide double perovskites are promising alternatives to Pb-based semiconductors, but their discovery is challenging because structural formability, thermodynamic stability, band-gap placement, optical-transition strength,…
Organic-inorganic halide perovskite solar cells have recently attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. The reduction from three- to two-dimension (2D) promises an…
The application of ultrathin two-dimensional (2D) perovskites in near-infrared and visible-range optoelectronics has been limited owing to their inherent wide bandgaps, large excitonic binding energies and low optical absorption at higher…
Lead-free halide double perovskites are promising stable and non-toxic alternatives to methylammonium lead iodide in the field of photovoltaics. In this context, the most commonly used double perovskite is Cs$_2$AgBiBr$_6$, due to its…
Accelerating the design of materials with artificial neural network draws more attention due to its magnitude potential. In the past works, some tools of materials information have been developed to promote the industrialize of…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
Layered "mosaic" metal-halide perovskite materials display a wide-variety of microstructures that span the order-disorder spectrum and can be tuned via the composition of their constituent B-site octahedral species. Such materials are…
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…
Accurate prediction of electronic band gaps in halide perovskites using density functional theory is crucial for optoelectronic applications. Standard hybrid functionals like HSE and PBE0 are becoming computationally accessible, yet can…
Accurate optical constants are essential for modelling light propagation, absorption, and ultimately photovoltaic performance in state of the art perovskite solar cells and is especially important for multiple junction or tandem cells.…
Lead (Pb) halide perovskites have achieved great success in recent years due to their excellent optoelectronic properties, which is largely attributed to the lone-pair s orbital-derived antibonding states at the valence band edge. Guided by…
2D layered hybrid organic-inorganic perovskites (HOIPs) have demonstrated improved stability and promising photovoltaic performance. The mechanical properties of such functional materials are both fundamentally and practically important to…
Owing to the increasing popularity of lead-based hybrid perovskites for photovoltaic (PV) applications, it is crucial to understand their defect physics and its influence on their optoelectronic properties. In this work, we simulate various…
Novel halide perovskites with improved stability and optoelectronic properties can be designed via composition engineering at cation and/or anion sites. Data-driven methods, especially high-throughput first principles computations and…
Perovskite photovoltaic technologies are approaching commercial deployment, yet single junction and tandem architectures both still have significant room to improve power conversion efficiency and stability. The ability to perform rapid…
Two-dimensional (2D) perovskites show higher stability in comparison to their three-dimensional (3D) counterparts. Therefore, 2D perovskites have invoked remarkable attention in basic understanding of their physical properties and…