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Among emerging energy materials, halide and chalcogenide perovskites have garnered significant attention over the last decade owing to the abundance of their constituent species, low manufacturing costs, and their highly tunable…
We analyze both experimentally (where possible) and theoretically from first-principles the dielectric tensor components and crystal structure of five classes of Pbnm perovskites. All of these materials are believed to be stable on silicon…
In the past few years, the meteoric development of hybrid organic--inorganic perovskite solar cells (PSC) astonished the community. The efficiency has already reached the level needed for commercialization; however, the instability hinders…
There are recent investigations regarding tandem solar cells with a top perovskite cell and a bottom silicon one with a potential of > 25% power conversion efficiency. Because of still high production costs of silicon cells it is believed…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
For highly interested organolead perovskite based solar cells, the photoproducts are regarded as the co-existed exciton and free carriers. In this study, we carefully re-examined this conclusion with our recently developed density-resolved…
Hybrid organic inorganic formate perovskites, AB(HCOO)$_3$, is a large family of compounds which exhibit variety of phase transitions and diverse properties. Some examples include (anti)ferroelectricity, ferroelasticity,…
Advances in photovoltaic technology are a viable route to contribute to cleaner and more sustainable energy solutions, placing perovskite-based materials among the best candidates for solar energy conversion. However, some challenges must…
The basic processes of perovskite radiation resistance are discussed for photo- and high-energy electron irradiation. It is shown that ionization of iodine ions and a staged mechanism of elastic scattering (upon intermediate scattering on…
Lead halide perovskites are a remarkable class of materials that have emerged over the past decade as being suitable for application in a broad range of devices, such as solar cells, light-emitting diodes, lasers, transistors, and memory…
Solution-based methods represent the most widespread approach used to deposit hybrid organic-inorganic perovskite films for low-cost but efficient solar cells. However, solution-process techniques offer limited control over film morphology…
In the search for stable lead (Pb) free perovskites, Vacancy ordered double perovskite (VODP), A$_2$BX$_6$ has emerged as a promising class of materials for solar harvesting owing to their nontoxicity, better stability, and unique…
Dielectric screening plays an important role in reducing the strength of carrier scattering and trapping by point defects for many semiconductors such as the halide perovskite solar materials. However, it was rarely considered as a screen…
The lead-free double perovskite material (viz. Cs$_2$AgBiCl$_6$) has emerged as an efficient and environmentally friendly alternative to lead halide perovskites. To make Cs$_2$AgBiCl$_6$ optically active in the visible region of solar…
Recently, an aziridinium lead iodide perovskite was proposed as a possible solar cell absorber material. We investigated the stability of this material using a density-functional theory with an emphasis on the ring strain associated with…
Owing to the energy shortages and various severe adverse effects of traditional fossil fuel power generation mechanisms, photovoltaic and thermoelectric materials are considered as the potential candidates for building non-traditional,…
In the last decade the ns$^2$ cations (e.g., Pb$^{2+}$ and Sn$^{2+}$) based halides have emerged as one of the most exciting new classes of optoelectronic materials, as exemplified by for instance hybrid perovskite solar absorbers. These…
The growing demand for photovoltaic (PV) technologies that are lightweight, flexible, and seamlessly integrated into diverse applications has propelled interest in thin-film solar cells. Among these, Cu(In,Ga)(S,Se)2 (CIGS) and metal halide…
We demonstrate a machine learning (ML) approach that accurately predicts the current-voltage behavior of 3D/2D-structured (FAMA)Pb(IBr)3/OABr hybrid organic-inorganic halide perovskite (HOIP) solar cells under AM1.5 illumination. Our neural…
Fully-textured perovskite/silicon tandem solar cells have emerged as promising candidates for next-generation photovoltaics. The optical functions of full texturing, however, are not yet fully understood. A key challenge is the requirement…