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We investigate the structural, electronic and optical properties of mixed bromide-iodide lead perovskite solar cell CH$_3$NH$_3$Pb(I$_{1-x}$Br$_x$)$_3$ by means of the virtual crystal approximation (VCA) within density functional theory…
Hybrid organic-inorganic perovskites, such as methyl-ammonium lead tri-iodide (MAPbI$_3$), are interesting candidates for efficient absorber materials in next-generation solar cells, partly due to an unusual combination of low exciton…
Hybrid perovskites (CH3NH3PbI3) is one of the most promising novel materials for solar harvesting. Toxicity of lead (Pb), however, has always remained a concern. We investigated the electronic structure of complete replacement of Pb by…
A comprehensive study of the structural, electronic, and optical properties of lead-free perovskites has been carried out by means of first principles method based on DFT. The calculations are performed for the compound of the type A2BX6…
We find significant differences between degradation and healing at the surface or in the bulk for each of the different APbBr3 single crystals (A=CH3NH3+, methylammonium (MA); HC(NH2)2+, formamidinium (FA); and cesium, Cs+). Using 1- and…
In recent years, halide perovskite-based solar cells have received intensive attention, and demonstrated power conversion efficiency as high as 25.8%. With regard to the toxicity of Pb and the instability of organic elements, all inorganic…
The performance of perovskite solar cells recently exceeded 15% solar-to-electricity conversion efficiency for small-area devices. The fundamental properties of the active absorber layers, hybrid organic-inorganic perovskites formed from…
Organic-inorganic coupling in the hybrid lead-halide perovskite is a central issue in rationalizing the outstanding photovoltaic performance of these emerging materials. Here we compare and contrast the evolution of structure and dynamics…
Chalcogenide perovskites are an emerging class of photovoltaic absorbers offering stable, lead-free structures and promising optoelectronic properties. To date, the literature on chalcogenide perovskites has focused primarily on fully…
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…
The 2D/3D construction of hybrid perovskite interfaces is gaining increasing attention due to their enhanced stability towards degradation without compromising the corresponding solar cell efficiency. Much of it is due to the interfacial…
Photochemical stability of encapsulated films of mixed halide perovskites with a range of MAPb(I1-xBrx)3 compositions (solid solutions) was investigated under accelerated stressing using concentrated sunlight. Evolution of light absorption…
Perovskite solar cells with record power conversion efficiency are fabricated by alloying both hybrid and fully inorganic compounds. While the basic electronic properties of the hybrid perovskites are now well understood, key electronic…
Antiperovskite nitrides are potential candidates for applications harvesting solar light. With a comprehensive state-of-the-art approach combining hybrid density-functional theory, many-body perturbation theory, the Wannier-Mott model,…
Lead halide perovskite solar cells have recently emerged as a very promising photovoltaic technology due to their excellent power conversion efficiencies; however, the toxicity of lead and the poor stability of perovskite materials remain…
In pursuit of an all-inorganic non-toxic perovskite solar cell (PSC) with enhanced performance, we have investigated the rhombohedral phase of the germanium-based rubidium halide perovskites RbGeX$_3$ (X = Cl, Br, I). The structural…
One effective way to prevent toxicity and improve the stability of materials for photovoltaic applications is to exclude lead and organic molecules from perovskite materials. Specifically, the CsSn1-xGexI3 appears to be a promising…
Lead halide perovskites (APbX$_3$) offer tunable optoelectronic properties but feature an intricate phase-stability landscape. Here we employ on-the-fly data collection and an equivariant message-passing neural-network potential to perform…
Metal halide perovskites are of great interest for application in semitransparent solar cells due to their tunable bandgap and high performance. However, fabricating high-efficiency perovskite semitransparent devices with high average…