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Metal halide perovskites are attracting tremendous interest for a variety of optoelectronic applications. The ability to tune the perovskite bandgap by tweaking the chemical compositions opens up new applications as coloured emitters and as…
Interfaces between the perovskite active layer and the charge-transport layers (CTLs) play a critical role in both efficiency and stability of halide-perovskite photovoltaics. One of the major concerns is that surface defects of perovskite…
FAPbI3, as a typical hybrid organic-inorganic perovskite, has attracted considerable interest due to its band gap suitable for visible light absorption and good thermal stability. A barrier to the use of FAPbI3 in commercial, stable devices…
Exposure to environmental factors is generally expected to cause degradation in perovskite films and solar cells. Herein, we show that films with certain defect profiles can display the opposite effect, healing upon exposure to oxygen under…
Metal halide perovskite-based semi-conducting hetero-structures have emerged as promising electronics for solar cells, light-emitting diodes, detectors, and photo-catalysts. Perovskites' efficiency, electronic properties and their long-term…
A modified detailed balance model is built to understand and quantify efficiency loss of perovskite solar cells. The modified model captures the light-absorption dependent short-circuit current, contact and transport-layer modified carrier…
Organic-inorganic halide perovskites are intrinsically unstable when exposed to moisture and/or light. Additionally, the presence of lead in many perovskites raises toxicity concerns. Herein is reported a thin film of BaZrS3, a lead-free…
The thermoelectric properties of halide perovskites $\mathrm{CsMI_3}$ (M=Sn and Pb) are investigated from a combination of first-principles calculations and semiclassical Boltzmann transport theory by considering both the electron and…
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…
Perovskite-based solar cells are promising due to their rapidly improving efficiencies, but suffer from instability issues. Recently it has been claimed that one of the key contributors to the instability of perovskite solar cells is ion…
We report first-principles calculations, using the full potential linear augmented plane wave method, on six lead halide semiconductors, namely, CH3NH3PbI3, CH3NH3PbBr3, CsPbX3 (X=Cl, Br, I), and RbPbI3. Exchange is modeled using the…
Double perovskite halides are emerging as promising materials for a wide range of applications, particularly in renewable energy technologies such as solar cell devices, thereby contributing to addressing global energy demands. In this…
Recent advances in colloidal synthesis methods have led to increased research focus on halide perovskites. Due to highly ionic crystal structure of perovskite materials, stability issue pops up especially against polar solvents such as…
The phonon dispersion relations of crystal lattices can often be well-described with the harmonic approximation. However, when the potential energy landscape exhibits more anharmonicity, for instance, in case of a weakly bonded crystal or…
The past few years have witnessed unprecedented rapid improvement of the performance of a new class of photovoltaics based on halide perovskites. This progress has been achieved even though there is no generally accepted mechanism of the…
The optoelectronic properties and ultimately photovoltaic performance of hybrid lead halide perovskites, is inherently related to the dynamics of the organic cations. Here we report on the dynamics of the formamidinium (FA) cation in FAPbX3…
Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modelling. These `plastic crystals' feature dynamic processes across multiple length-scales and time-scales, which include: (i)…
Two critical limitations of organic-inorganic lead halide perovskite materials for solar cells are their poor stability in humid environments and inclusion of toxic lead. In this study, high-throughput density functional theory (DFT)…
The Persistent Photoconductivity (PPC) effect was studied in individual tin oxide (SnO2) nanobelts as a function of temperature, in air, helium, and vacuum atmospheres, and low temperature Photoluminescence measurements were carried out to…
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…