Publications associées à Atome interstitiel

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Alfredo Pasquarello, Igor Reshetnyak, Thomas Bischoff

We describe a nonempirical procedure for achieving accurate band gaps of extended systems through the insertion of suitably defined potential probes. By enforcing Koopmans' condition on the resulting localized electronic states, we determine the optimal fr ...

2019

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Nicola Marzari, Iurii Timrov, Ulrich Aschauer, Matteo Cococcioni

We propose a self-consistent site-dependent Hubbard U approach for density functional theory (DFT)+U calculations of defects in complex transition metal oxides, using Hubbard parameters computed via linear response theory. The formation of a defect locally ...

AMER PHYSICAL SOC2019

Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 × 1)

Rainer Beck, Ana Gutiérrez González, Helen Jane Chadwick

Stepped transition metal surfaces, including the reconstructed Pt(110)-(2 × 1) surface, can be used to model the effect of line defects on cata- lysts. We present a combined experimental and theoretical study of CHD3 dissociation on this surface. Theoretic ...

2019

Wide-Field Spectral Super-Resolution Mapping of Optically Active Defects in Hexagonal Boron Nitride

Aleksandra Radenovic, Vytautas Navikas, Evgenii Glushkov, Jiandong Feng, Jean Camille Benjamin Comtet

Point defects can have significant impact on the mechanical, electronic, and optical properties of materials. The development of robust, multidimensional, high-throughput, and large-scale characterization techniques of defects is thus crucial for the estab ...

2019

Lead Halide Residue as a Source of Light-Induced Reversible Defects in Hybrid Perovskite Layers and Solar Cells

Quentin Thomas Jeangros, Jakub Holovsky, Chien-Jen Yang, Martin Ledinsky

Advanced characterization methods avoiding transient effects in combination with solar cell performance monitoring reveal details of reversible light-induced perovskite degradation under vacuum. A clear signature of related deep defects in at least the 1 p ...

2019

Crystal Engineering of Metal-Organic Framework Thin Films for Gas Separations

Kumar Varoon Agrawal, Luis Francisco Villalobos Vazquez de la Parra, Guangwei He, Deepu Joseph Babu

Metal organic frameworks or MOFs have witnessed a phenomenal rise owing to a highly tunable synthetic chemistry allowing flexibility in the selection of its constituents, namely metal nodes and linkers. Combined with their superior adsorption and diffusion ...

AMER CHEMICAL SOC2019

Perovskite Photovoltaics: The Significant Role of Ligands in Film Formation, Passivation, and Stability

Mohammad Khaja Nazeeruddin, Hong Zhang

Due to their outstanding optoelectronic properties, metal halide perovskites have been intensively studied in recent years. The latest certificated efficiency of 23.3% recently achieved in perovskite solar cells (PVSCs) enables them to be used as a very pr ...

2019

Origins of High Performance and Degradation in the Mixed Perovskite Solar Cells

Mohammad Khaja Nazeeruddin, Yonghui Lee

The origins of the high device performance and degradation in the air are the greatest issues for commercialization of perovskite solar cells. Here this study investigates the possible origins of the mixed perovskite cells by monitoring defect states and c ...

WILEY-V C H VERLAG GMBH2019

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Atome interstitiel

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Ultrafast carrier dynamics in III-nitride nanostructures and LED quantum efficiency

Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 × 1)

Wide-Field Spectral Super-Resolution Mapping of Optically Active Defects in Hexagonal Boron Nitride

Lead Halide Residue as a Source of Light-Induced Reversible Defects in Hybrid Perovskite Layers and Solar Cells

Crystal Engineering of Metal-Organic Framework Thin Films for Gas Separations

Perovskite Photovoltaics: The Significant Role of Ligands in Film Formation, Passivation, and Stability

Origins of High Performance and Degradation in the Mixed Perovskite Solar Cells

Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations

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Chattez avec Graph Search

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Ultrafast carrier dynamics in III-nitride nanostructures and LED quantum efficiency

Wide-Field Spectral Super-Resolution Mapping of Optically Active Defects in Hexagonal Boron Nitride

Lead Halide Residue as a Source of Light-Induced Reversible Defects in Hybrid Perovskite Layers and Solar Cells

Crystal Engineering of Metal-Organic Framework Thin Films for Gas Separations

Origins of High Performance and Degradation in the Mixed Perovskite Solar Cells

Perovskite Photovoltaics: The Significant Role of Ligands in Film Formation, Passivation, and Stability

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 × 1)

Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations