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Nanocrystals of Cesium Lead Halide Perovskites (CsPbX3, X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut
The compelling combination of enhanced optical properties and chemical robustness makes CsPbX3 nanocrystals appealing for optoelectronic applications, particularly for blue and green spectral regions (410–530 nm), where typical metal chalcogenide-based quantum dots suffer from photodegradation. Expand
Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells
The performance of organometallic perovskite solar cells has rapidly surpassed that of both conventional dye-sensitized and organic photovoltaics. High-power conversion efficiency can be realized inExpand
Ionic transport in hybrid lead iodide perovskite solar cells
The results of this combined computational and experimental study suggest that hybrid halide perovskites are mixed ionic–electronic conductors, a finding that has major implications for solar cell device architectures. Expand
Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights
The structural and electronic properties of Cu2ZnSnS4 and Cu2ZnSnSe4 are studied using first-principles calculations. We find that the low energy crystal structure obeys the octet rule and is theExpand
Intrinsic point defects and complexes in the quaternary kesterite semiconductor Cu2ZnSnS4
Current knowledge of the intrinsic defect properties of Cu(2)ZnSnS(4) (CZTS) is limited, which is hindering further improvement of the performance of CZTS-based solar cells. Here, we have performedExpand
Band alignment of rutile and anatase TiO₂.
It is demonstrated, through a combination of state-of-the-art materials simulation techniques and X-ray photoemission experiments, that a type-II, staggered, band alignment of ~ 0.4 eV exists between anatase and rutile with anatase possessing the higher electron affinity, or work function. Expand
Band alignment of rutile and anatase TiO 2
The most widely used oxide for photocatalytic applications owing to its low cost and high activity is TiO2. The discovery of the photolysis of water on the surface of TiO2 in 19721 launched fourExpand
Machine learning for molecular and materials science
A future in which the design, synthesis, characterization and application of molecules and materials is accelerated by artificial intelligence is envisaged. Expand
Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles
The performance of perovskite solar cells recently exceeded 15% solar-to-electricity conversion efficiency for small-area devices. The fundamental properties of the active absorber layers, hybridExpand