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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

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…

Lead-based perovskite solar cells have reached high efficiencies, but toxicity and lack of stability hinder their wide-scale adoption. These issues have been partially addressed through compositional engineering of perovskite materials, but…

Materials Science · Physics 2025-06-09 Henrietta Homm , Jarno Laakso , Patrick Rinke

Perovskite indoor photovoltaics (PIPVs) are emerging as a transformative technology for low-light intensity energy harvesting, owing to their high power conversion efficiencies (PCEs), low-cost fabrication, solution-processability, and…

Optoelectronic devices operate under continuous thermal stress that may influence both long-term stability and optical properties of the active material. It is therefore useful to know the elastic properties of the active materials. In…

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

High-throughput materials synthesis methods have risen in popularity due to their potential to accelerate the design and discovery of novel functional materials, such as solution-processed semiconductors. After synthesis, key material…

Image and Video Processing · Electrical Eng. & Systems 2024-06-17 Alexander E. Siemenn , Eunice Aissi , Fang Sheng , Armi Tiihonen , Hamide Kavak , Basita Das , Tonio Buonassisi

Photovoltaic materials facilitate the conversion of sunlight into electricity by harnessing the interaction between light and matter, offering an eco-friendly and cost-efficient energy solution. Combining data-driven approaches with static…

Identification of crystal structures is a crucial stage in the exploration of novel functional materials. This procedure is usually time-consuming and can be false-positive or false-negative. This necessitates a significant level of expert…

The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…

Materials Science · Physics 2021-09-23 Arun Mannodi-Kanakkithodi , Maria K. Y. Chan

Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…

Materials Science · Physics 2025-10-30 Atefe Ebrahimi , Franco Pellegrini , Stefano De Gironcoli

Lead poisoning and notorious ambient instability in lead-based halide perovskites pave the way for the exploration of alternative materials for affordable and efficient solar cell fabrication. An important prerequisite to this end is the…

Metal halide perovskites, a class of cost-effective semiconductor materials, are of great interest for modern and upcoming display technologies that prioritize the light-emitting diodes (LEDs) with high efficiency and excellent color…

Current infrared sensing devices are based on costly materials with relatively few viable alternatives known. To identify promising candidate materials for infrared photodetection, we have developed a high-throughput screening methodology…

Materials Science · Physics 2025-04-24 Wayne Zhao , Ruo Xi Yang , Aaron D. Kaplan , Kristin A. Persson

Scanning Electron Microscopy (SEM) is indispensable for characterizing the microstructure of thin films during perovskite solar cell fabrication. Accurate identification and quantification of lead iodide and perovskite phases are critical…

Materials Science · Physics 2025-10-01 Jian Guo Pan , Lin Wang , Xia Cai

The significant surge in energy use and escalating environmental concerns have sparked worldwide interest towards the study and implementation of solar cell technology. Perovskite solar cells (PSCs) have garnered remarkable attention as an…

Materials Science · Physics 2025-06-23 Md Yekra Rahman , Sharif Mohammad Mominuzzaman

Owing to their exceptional semiconducting properties, hybrid inorganic-organic perovskites show great promise as photovoltaic absorbers. In these materials, long-range diffusion of charge carriers allows for most of the photogenerated…

Organic-inorganic halide perovskite materials have emerged as attractive alternatives to conventional solar cell building blocks. Their high light absorption coefficients and long diffusion lengths suggest high power conversion efficiencies…

Efficient semi-transparent solar cells can trigger the adoption of building integrated photovoltaics. Halide perovskites are particularly suitable in this respect owing to their tunable bandgap. Main drawbacks in the development of…

Vacancy-ordered double perovskites (VODPs) are promising alternatives to three-dimensional lead halide perovskites for optoelectronic and photovoltaic applications. Mixing these materials creates a vast compositional space, allowing for…

Materials Science · Physics 2025-01-27 Fan Zhang , Li Fu , Weiwei Gao , Peihong Zhang , Jijun Zhao