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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…

This paper presents a first step toward a pragmatic phenomenological multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and…

Materials Science · Physics 2026-01-08 Ph Baranek , J P Connolly , A Gissler , Ph Schulz , M Rérat , R Dovesi

An approach is presented to modify the WF of solution-processed sol-gel derived ZnOover an exceptionally wide range of more than 2.3 eV. This approach relies on the formation of dense and homogeneous self-assembled monolayers based on…

Organic-inorganic hybrid halide perovskites have ignited tremendous interests for photovoltaic applications. However, their nonlinear optical response has not been studied although many of these structures lack the centrosymmetry and…

Materials Science · Physics 2020-02-14 Wenshen Song , Guang-Yu Guo , Su Huang , Lan Yang , Li Yang

Solar cells based on organometal halide perovskites have recently become very promising among other materials because of their cost-effective character and improvements in efficiency. Such performance is primarily associated with effective…

Materials Science · Physics 2016-03-23 Zhyrair Gevorkian , Vladimir Gasparian , Yurii Lozovik

The perovksite rare-earth nickelates, RNiO$_3$ (R=La ... Lu), are a class of materials displaying a rich phase-diagram of metallic and insulating phases associated with charge and magnetic order. Being in the charge transfer regime,…

Strongly Correlated Electrons · Physics 2015-04-14 John W. Freeland , Michel van Veenendaal , Jak Chakhalian

Organic-inorganic hybrid perovskites such as methylammonium lead iodide (CH3NH3PbI3) are game-changing semiconductors for solar cells and light-emitting devices owing to their exceptionally long carrier lifetime and diffusion length.…

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…

Poly(3,4-ethylenedioxythiophene):polystyrenesulfonate (PEDOT:PSS) has been widely used as a hole transport layer in perovskite solar cells (PSCs). However, the high interface defect density and energy level mismatch between PEDOT:PSS and…

Materials Science · Physics 2025-06-05 Xianhu Wu , Guanglei Cui , Jieyu Bi , Gaojie Xia , Zewen Zuo , Min Gu

Organic molecular hole-transport materials (HTMs) are appealing for the scalable manufacture of perovskite solar cells (PSCs) because they are easier to reproducibly prepare in high purity than polymeric and inorganic HTMs. There is also a…

Perovskite Solar Cells (PSCs) have garnered global research interest owing to their superior photovoltaic (PV) performance. The future of photovoltaic technology lies in PSCs since they can produce power with performance on par with the…

Materials Science · Physics 2025-09-18 Arghya Paul , Kanak Raj , Prince Raj Lawrence Raj , Pratim Kumar

Atomic dynamics takes a fundamental part in numbers of physical properties of solids like high-Tc superconductivity, semiconducting transports, and thermoelectricity. Perovskite CH3NH3PbI3 exhibits outstanding photovoltaic performances, but…

All-perovskite tandem solar cells promise high photovoltaic performance at low cost. So far however, their efficiencies cannot compete with traditional inorganic multi-junction solar cells and they generally underperform in comparison to…

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…

Materials Science · Physics 2018-05-16 Jiban Kangsabanik , Vipinraj Sugathan , Anuradha Yadav , Aswani Yella , Aftab Alam

Perovskite-based optoelectronic devices have shown great promise for solar conversion and other optoelectronic applications, but their long-term performance instability is regarded as a major obstacle to their widespread deployment.…

Perovskite oxides ABO$_3$ containing heavy B-site elements are a class of candidate materials to host topological metals with a large spin-orbit interaction. In contrast to the band insulator BaSnO$_3$, the semimetal BaPbO$_3$ is proposed…

Hysteresis in the current-voltage characteristics of hybrid organic-inorganic perovskite-based solar cells is one of the fundamental aspects of these cells that we do not understand well. One possible cause, suggested for the hysteresis, is…

Stability and toxicity issues with the hybrid lead iodide perovskite MAPbI$_3$ necessitate a hunt for potential alternatives. Here, we shed light on promising photovoltaic properties of gold mixed-valence halide perovskites…

Materials Science · Physics 2020-01-07 Jiban Kangsabanik , Supriti Ghorui , M. Aslam , Aftab Alam

Electrical transport of a polar heterointerface between two insulating perovskites, KTaO3 and SrTiO3, is studied. It is formed between a thin KTaO3 film deposited on a top of TiO2- terminated (100) SrTiO3 substrate. The resulting…

Materials Science · Physics 2007-05-23 A. Kalabukhov , R. Gunnarsson , T. Claeson , D. Winkler

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
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