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Since the very early stages of research on sustainable technologies, green energy conversion has always been a prime focus. With the discoveries of countless functional materials in recent years, significant progress has been made to meet…
Perovskite solar cells (PSCs) are the fastest-growing photovoltaic (PV) technology in the solar cell community and have reached an efficiency close to that of commercial silicon (Si) solar cells. The organic-inorganic halide perovskite…
The defect-activity in halide perovskites remains a critical factor for the application in optoelectronics. The imperfections (vacancies, anti-sites, interstitials) formed in the lattice of the halide perovskites were considered as a main…
Successful materials innovations can transform society. However, materials research often involves long timelines and low success probabilities, dissuading investors who have expectations of shorter times from bench to business. A…
The term defect tolerance (DT) is used often to rationalize the exceptional optoelectronic properties of Halide Perovskites (HaPs) and their devices. Even though DT lacked direct experimental evidence, it became a "fact" in the field. DT in…
Developing novel lead-free ferroelectric materials is crucial for next-generation microelectronic technologies that are energy efficient and environment friendly. However, materials discovery and property optimization are typically…
Halide double perovskite semiconductors such as Cs2AgBiBr6 are widely investigated as a more stable, less toxic alternative to lead-halide perovskites in light conversion applications including photovoltaics and photoredox catalysis.…
Layered "mosaic" metal-halide perovskite materials display a wide-variety of microstructures that span the order-disorder spectrum and can be tuned via the composition of their constituent B-site octahedral species. Such materials are…
Metal halide perovskites are promising materials for optoelectronic applications owing to their outstanding optical and electronic properties. Among them, all-inorganic perovskites such as CsPbBr$_3$ offer superior thermal and chemical…
Quaternary mixed-metal M(II)2M(III)Ch2X3 chalcohalides are an emerging material class for photovoltaic absorbers that combines the beneficial optoelectronic properties of lead-based halide perovskites with the stability of metal…
Perovskite solar cells (PSCs) have rapidly emerged as a leading contender in next-generation photovoltaic technologies, owing to their exceptional power conversion efficiencies and advantageous material properties. Despite these advances,…
Hybrid perovskite solar cells, with their power conversion efficiency (PCE) exceeding 22%, have been representing a revolutionary concept for future energy power generation. Although listed among the Top 10 Emerging Technologies of 2016,…
Semiconductor heterostructures that combine components with different dimensionality provide an interesting way to manipulate the physical properties of the resulting material. Two-dimensional lead halide perovskites crystallize as flat…
We develop a probabilistic machine learning model and use it to screen for new hybrid organic-inorganic perovskites (HOIPs) with targeted electronic band gap. The data set used for this work is highly diverse, containing multiple atomic…
Inorganic metal-halide cubic perovskite semiconductors have become more popular in industrial applications of photovoltaic and optoelectronic devices. Among various perovskites, lead-free materials are currently most explored due to their…
Bandgaps in layered materials are critical for enabling functionalities such as tunable photodetection, efficient energy conversion, and nonlinear optical responses, which are essential for next-generation photonic and quantum devices. Gap…
Halide perovskite solar cells presented a unique opportunity to apply modern computational materials science techniques to an (initially) poorly understood new material. In this review, we recount the key understanding developed during the…
Piezoelectric materials are widely used in all kinds of industries such as electric cigarette lighters, diesel engines and x-ray shutters. However, discovering high-performance and environmentally friendly (e.g. lead-free) piezoelectric…
Chalcogenide perovskites have emerged as a new class of electronic materials, but fundamental properties and applications of chalcogenide perovskites remain limited by the lack of high quality epitaxial thin films. We report epitaxial thin…
Using a representative translational dimer model, high throughput calculations are implemented for fast screening of a total of 74 diacenaphtho-extended heterocycle (DAH) derivatives as hole transport layer (HTL) materials in perovskite…