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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
- L. Protesescu, S. Yakunin, M. Kovalenko
- Materials Science, ChemistryNano letters (Print)
- 29 January 2015
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.
Classification of Lattice Defects in the Kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 Earth‐Abundant Solar Cell Absorbers
The kesterite‐structured semiconductors Cu2ZnSnS4 and Cu2ZnSnSe4 are drawing considerable attention recently as the active layers in earth‐abundant low‐cost thin‐film solar cells. The additional…
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.
Ionic transport in hybrid lead iodide perovskite solar cells
- C. Eames, J. Frost, Piers R. F. Barnes, B. O'Regan, A. Walsh, M. Islam
- Materials ScienceNature Communications
- 24 June 2015
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.
Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells
- J. Frost, K. Butler, F. Brivio, Christopher H. Hendon, M. van Schilfgaarde, A. Walsh
- Materials ScienceNano letters (Print)
- 20 February 2014
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 in…
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 performed…
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.
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 the…
Abundance of CuZn+SnZn and 2CuZn+SnZn defect clusters in kesterite solar cells
Kesterite solar cells show the highest efficiency when the absorber layers (Cu2ZnSnS4 [CZTS], Cu2ZnSnSe4 [CZTSe] and their alloys) are non-stoichiometric with Cu/(Zn+Sn)≈0.8 and Zn/Sn≈1.2. The…
Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals
We report the first-principles electronic structure of BiVO4, a promising photocatalyst for hydrogen generation. BiVO4 is found to be a direct band gap semiconductor, despite having band extrema away…