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CsPbI3 has recently received tremendous attention as a possible absorber of perovskite solar cells (PSCs). However, CsPbI3-based PSCs have yet to achieve the high performance of the hybrid PSCs. In this work, we performed a density…

Understanding carrier dynamics in photoexcited metal-halide perovskites is key for optoelectronic devices such as solar cells (low carrier densities) and lasers (high carrier densities). Trapping processes at low carrier densities and…

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…

Materials Science · Physics 2020-04-24 M. Faizan , K. C. Bhamu , S. H. Khan , G. Murtaza , Xin He

The performance of organometallic perovskite solar cells has rapidly surpassed that of both conventional dye-sensitised and organic photovoltaics. High power conversion efficiency can be realised in both mesoporous and thin-film device…

For high-speed optoelectronic applications relying on fast relaxation or energy transfer mechanisms, understanding of carrier relaxation and recombination dynamics is critical. Here, we compare the differences in photoexcited carrier…

Mesoscale and Nanoscale Physics · Physics 2020-10-28 Verena A. Hintermayr , Lakshminarayana Polavarapu , Alexander S. Urban , Jochen Feldmann

Although methylammonium lead iodide (CH$_3$NH$_3$PbI$_3$) perovskite has attracted enormous scientific attention over the last decade or so, important information on the charge extraction dynamics and recombination processes in perovskite…

Hybrid organic-inorganic perovskites (HOIPs) have emerged to the forefront of optoelectronic materials advancement in the past few years. Due to the nature of organic compounds within the perovskite structure, its optoelectronic properties…

In this work, we use density functional theory calculations to demonstrate how spontaneous electric polarizations can be induced \textit{via} a hybrid improper ferroelectric mechanism in iodide perovskites, a family well-known to display…

Materials Science · Physics 2018-06-27 Joshua Young , James M. Rondinelli

Halide perovskites are promising materials for light-emitting and light-harvesting applications. In this context, two-dimensional perovskites such as nanoplatelets or Ruddlesden-Popper and Dion-Jacobson layered structures are important…

Applied Physics · Physics 2021-10-25 Sushant Ghimire , Christian Klinke

The structural, thermoelectric, and optical properties of $[NH_3-(CH_2)_4-NH_3]CdCl_4$ were studied using Density Functional Theory (DFT) within the ABINIT code. The GGA-PBE functional, plane wave pseudopotentials, a kinetic energy cutoff…

A model is derived for the frequency- and time-domain opto-electronic response of perovskite solar cells (PSCs) that emphasizes the role of charge carrier exchange, .i.e. extraction and injection, from (to) the perovskite through the…

Materials Science · Physics 2023-11-10 Sandheep Ravishankar , Zhifa Liu , Yueming Wang , Thomas Kirchartz , Uwe Rau

We theoretically investigate lead iodide perovskites of general formula APbI$_3$ for a series of metallic cations (namely Cs$^+$, Rb$^+$, K$^+$, Na$^+$ and Li$^+$) by means of the density functional theory, GW method and Bethe-Salpeter…

Materials Science · Physics 2024-01-30 Małgorzata Wierzbowska , Juan J. Meléndez

Fundamental electronic processes such as charge-carrier transport and recombination play a critical role in determining the efficiency of hybrid perovskite solar cells. The presence of mobile ions complicates the development of a clear…

Materials Science · Physics 2020-12-17 Sebastian Reichert , Katelyn Goetz , Christopher Wöpke , Yana Vaynzof , Carsten Deibel

Accelerating the experimental cycle for new materials development is vital for addressing the grand energy challenges of the 21st century. We fabricate and characterize 75 unique halide perovskite-inspired solution-based thin-film materials…

Despite the promising optoelectronic properties of methylammonium lead iodide (MAPbI3)-based perovskite solar cells (PSCs), their commercial viability is hindered by interfacial energy misalignment, suboptimal light absorption, and thermal…

Optics · Physics 2025-09-04 Md. Faiaad Rahman , Arpan Sur , Ahmed Zubair

The excellent optoelectronic properties, straightforward synthesis, and robust material stability of quasi-2D metal halide perovskites have made them a hot research topic for optoelectronic devices. In layered organic-inorganic perovskites,…

Materials Science · Physics 2025-10-31 Brindhu Malani S , Eugen Klein , Rostyslav Lesyuk , Christian Klinke

We report the site-specific probing of charge-transfer dynamics in a prototype system for organic photovoltaics (OPV) by picosecond time-resolved X-ray photoelectron spectroscopy. A layered system consisting of approximately two monolayers…

Organic-inorganic hybrid perovskites are considered to be most promising photovoltaic materials. Highest efficiencies of perovskite solar cells have been achieved by using appropriate cation and anion mixtures. Mixed perovskite solar cells…

Chemical Physics · Physics 2019-12-23 Gee Yeong Kim , Alessandro Senocrate , Yaru Wang , Davide Moia , Joachim Maier

There is a variety of possible ways to tune the optical properties of 2D perovskites, though the mutual dependence between different tuning parameters hinders our fundamental understanding of their properties. In this work we attempt to…

The organic-inorganic hybrid lead trihalide perovskites have been emerging as the most attractive photovoltaic material. As regulated by Shockley-Queisser theory, a formidable materials science challenge for the next level improvement…