Journal ArticleDOI
Structural and optical properties of methylammonium lead iodide across the tetragonal to cubic phase transition: implications for perovskite solar cells
Claudio Quarti,Edoardo Mosconi,James M. Ball,Valerio D’Innocenzo,Valerio D’Innocenzo,Chen Tao,Sandeep Pathak,Henry J. Snaith,Annamaria Petrozza,Filippo De Angelis +9 more
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TLDR
In this article, temperature resolved UV-vis absorption and spectral photocurrent response measurements of MAPbI3 thin films and solar cells, together with ab initio simulations, were used to investigate the changes in material properties occurring across the tetragonal to cubic phase transition.Abstract:
We report temperature resolved UV-vis absorption and spectral photocurrent response measurements of MAPbI3 thin films and solar cells, together with ab initio simulations, to investigate the changes in material properties occurring across the tetragonal to cubic phase transition. We find that the MAPbI3 band-gap does not abruptly change when exceeding the tetragonal to cubic transition temperature, but it rather monotonically blue-shifts following the same temperature evolution observed within the tetragonal phase. Car–Parrinello molecular dynamics simulations demonstrate that the high temperature phase corresponds on average to the expected symmetric cubic structure assigned from XRD measurements, but that the system strongly deviates from such a structure in the sub-picosecond time scale. Thus, on the time scale of electronic transitions, the material seldom experiences a cubic environment, rather an increasingly distorted tetragonal one. This result explains the absence of dramatic changes in the optical of MAPbI3 across the explored temperature range of 270–420 K, which could have important consequences for the practical uptake of perovskite solar cells.read more
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Understanding Degradation Mechanisms and Improving Stability of Perovskite Photovoltaics.
Caleb C. Boyd,Rongrong Cheacharoen,Rongrong Cheacharoen,Tomas Leijtens,Tomas Leijtens,Michael D. McGehee,Michael D. McGehee +6 more
TL;DR: Recommendations are made on how accelerated testing should be performed to rapidly develop solar cells that are both extraordinarily efficient and stable.
Journal ArticleDOI
The rapid evolution of highly efficient perovskite solar cells
Juan-Pablo Correa-Baena,Antonio Abate,Michael Saliba,Wolfgang Tress,T. Jesper Jacobsson,Michael Grätzel,Anders Hagfeldt +6 more
TL;DR: The perovskite solar cells (PSCs) have attracted much attention because of their rapid rise to 22% efficiencies as discussed by the authors, which could revolutionize the photovoltaic industry.
Journal ArticleDOI
An overview on enhancing the stability of lead halide perovskite quantum dots and their applications in phosphor-converted LEDs
TL;DR: This review summarizes the mechanisms of intrinsic- and extrinsic-environment-induced decomposition of perovskite quantum dots and some possible solutions to improve the stability of PQDs together with suggestions for further improving the performance of pc-LEDs as well as the device lifetime.
Journal ArticleDOI
Perovskite-based photodetectors: materials and devices
Huan Wang,Dong Ha Kim +1 more
TL;DR: A comprehensive overview of the recent progress of perovskite-based photodetectors focusing on versatile compositions, structures, and morphologies of constituent materials, and diverse device architectures toward the superior performance metrics is provided.
Journal ArticleDOI
Unreacted PbI2 as a Double-Edged Sword for Enhancing the Performance of Perovskite Solar Cells
T. Jesper Jacobsson,T. Jesper Jacobsson,Juan-Pablo Correa-Baena,Elham Halvani Anaraki,Elham Halvani Anaraki,Bertrand Philippe,Samuel D. Stranks,Marine E. F. Bouduban,Wolfgang Tress,Kurt Schenk,Joël Teuscher,Jacques-E. Moser,Håkan Rensmo,Anders Hagfeldt,Anders Hagfeldt +14 more
TL;DR: PbI2-deficient synthesis conditions can thus be used to deposit perovskites with excellent crystal quality but with the downside of grain boundaries enriched in organic species, which act as a barrier toward current transport.
References
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Journal ArticleDOI
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,Ralph Gebauer,Uwe Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more
TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Journal ArticleDOI
Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
TL;DR: Two organolead halide perovskite nanocrystals were found to efficiently sensitize TiO(2) for visible-light conversion in photoelectrochemical cells, which exhibit strong band-gap absorptions as semiconductors.
Journal ArticleDOI
Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites
Michael M. Lee,Joël Teuscher,Tsutomu Miyasaka,Takurou N. Murakami,Takurou N. Murakami,Henry J. Snaith +5 more
TL;DR: A low-cost, solution-processable solar cell, based on a highly crystalline perovskite absorber with intense visible to near-infrared absorptivity, that has a power conversion efficiency of 10.9% in a single-junction device under simulated full sunlight is reported.
Journal ArticleDOI
Unified Approach for Molecular Dynamics and Density-Functional Theory
Roberto Car,Michele Parrinello +1 more
TL;DR: In this article, a unified scheme combining molecular dynamics and density-functional theory is presented, which makes possible the simulation of both covalently bonded and metallic systems and permits the application of density functional theory to much larger systems than previously feasible.
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Sequential deposition as a route to high-performance perovskite-sensitized solar cells
Julian Burschka,Norman Pellet,Norman Pellet,Soo-Jin Moon,Robin Humphry-Baker,Peng Gao,Mohammad Khaja Nazeeruddin,Michael Grätzel +7 more
TL;DR: A sequential deposition method for the formation of the perovskite pigment within the porous metal oxide film that greatly increases the reproducibility of their performance and allows the fabrication of solid-state mesoscopic solar cells with unprecedented power conversion efficiencies and high stability.