Identifying and Passivating Killer Defects in Pb-Free Double Cs2AgBiBr6 Perovskite

Pressure‐Induced Perovskite‐to‐non‐Perovskite Phase Transition in CsPbBr3

(2021) Agnieszka Noculak et al.   HELVETICA CHIMICA ACTA

Lead-free hybrid perovskite N(CH3)4SnI3 with robust ferroelectricity induced by large and non-polar N(CH3)4+ molecular cation

(2021) Hai Wei et al.   Nature Communications

Atomistic Mechanism of Passivation of Halide Vacancies in Lead Halide Perovskites by Alkali Ions

(2021) Wei Li et al.   CHEMISTRY OF MATERIALS

High Visible-Light Photocatalytic Performance of Stable Lead-Free Cs2AgBiBr6 Double Perovskite Nanocrystals

(2021) Daofu Wu et al.   JOURNAL OF CATALYSIS

Preventing Superoxide Generation on Molecule-Protected CH3NH3PbI3 Perovskite: A Time-Domain Ab Initio Study

(2021) Jinlu He et al.   Journal of Physical Chemistry Letters

Optimization of the coherence properties of diamond samples with an intermediate concentration of NV centers

(2021) O.R. Rubinas et al.   Results in Physics

Why Hybrid Tin-Based Perovskites Simultaneously Improve the Structural Stability and Charge Carriers’ Lifetime: Ab Initio Quantum Dynamics

(2021) Akang Li et al.   ACS Applied Materials & Interfaces

First-Principles Study on the Structure, Electronic and Optical Properties of Cs2AgSbxBi1–xCl6 Double Perovskites

(2021) Han Chen et al.   Journal of Physical Chemistry C

Common Defects Accelerate Charge Separation and Reduce Recombination in CNT/Molecule Composites: Atomistic Quantum Dynamics

(2021) Ritabrata Sarkar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Achieving Band Gap Reduction and Carrier Lifetime Enhancement in Metal Halide Perovskites via Mechanical Stretching

(2021) Qi Zhang et al.   Journal of Physical Chemistry Letters

Elimination of Charge Recombination Centers in Metal Halide Perovskites by Strain

(2021) Lu Qiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Perovskite-type superlattices from lead halide perovskite nanocubes

(2021) Ihor Cherniukh et al.   NATURE

Atomic-scale understanding on the physics and control of intrinsic point defects in lead halide perovskites

(2021) Jun Kang et al.   Applied Physics Reviews

Spray‐Coated Lead‐Free Cs 2 AgBiBr 6 Double Perovskite Solar Cells with High Open‐Circuit Voltage

(2021) Nathan Daem et al.   Solar RRL

Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination

(2020) Weibin Chu et al.   Science Advances

Anti-correlation between Band gap and Carrier Lifetime in Lead Halide Perovskites under Compression Rationalized by Ab Initio Quantum Dynamics

(2020) Wei Li et al.   CHEMISTRY OF MATERIALS

Synthesis and Crystal Structure Evolution of Co-Evaporated Cs2AgBiBr6 Thin Films upon Thermal Treatment

(2020) Thomas Burwig et al.   Journal of Physical Chemistry C

Carrier Diffusion Lengths Exceeding 1 μm Despite Trap-Limited Transport in Halide Double Perovskites

(2020) Milan Delor et al.   ACS Energy Letters

Carrier Transport Limited by Trap State in Cs2AgBiBr6 Double Perovskites

(2020) Yanfeng Yin et al.   Journal of Physical Chemistry Letters

Two-Dimensional Perovskite Capping Layer Simultaneously Improves the Charge Carriers’ Lifetime and Stability of MAPbI3 Perovskite: A Time-Domain Ab Initio Study

(2020) Jinlu He et al.   Journal of Physical Chemistry Letters

Understanding the Performance-Limiting Factors of Cs2AgBiBr6 Double-Perovskite Solar Cells

(2020) Giulia Longo et al.   ACS Energy Letters

The surface of halide perovskites from nano to bulk

(2020) Jingjing Xue et al.   Nature Reviews Materials

Dual‐Ion‐Diffusion Induced Degradation in Lead‐Free Cs 2 AgBiBr 6 Double Perovskite Solar Cells

(2020) Mehri Ghasemi et al.   ADVANCED FUNCTIONAL MATERIALS

Isotopic Exchange Extends Charge Carrier Lifetime in Metal Lead Perovskites by Quantum Dynamics Simulations

(2020) Xi Zhao et al.   Journal of Physical Chemistry Letters

Elucidating the Influence of Sulfur Vacancies on Nonradiative Recombination Dynamics in Cu2ZnSnS4 Solar Absorbers

(2020) Zhi Chen et al.   Journal of Physical Chemistry Letters

Phase Transitions in Low-Dimensional Layered Double Perovskites: The Role of the Organic Moieties

(2020) Beatriz Martín-García et al.   Journal of Physical Chemistry Letters

Vacancy defects on optoelectronic properties of double perovskite Cs2AgBiBr6

(2020) Hong Chen et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Unlocking the Effect of Trivalent Metal Doping in All-Inorganic CsPbBr3 Perovskite

(2019) Jun Yin et al.   ACS Energy Letters

Composition Stoichiometry of Cs2AgBiBr6 Films for Highly Efficient Lead-Free Perovskite Solar Cells

(2019) Femi Igbari et al.   NANO LETTERS

Mono-Elemental Properties of 2D Black Phosphorus Ensure Extended Charge Carrier Lifetimes under Oxidation: Time-Domain Ab Initio Analysis

(2019) Lili Zhang et al.   Journal of Physical Chemistry Letters

Absolute energy level positions in tin- and lead-based halide perovskites

(2019) Shuxia Tao et al.   Nature Communications

Lattice Expansion in Hybrid Perovskites: Effect on Optoelectronic Properties and Charge Carrier Dynamics

(2019) Dibyajyoti Ghosh et al.   Journal of Physical Chemistry Letters

Minimizing non-radiative recombination losses in perovskite solar cells

(2019) Deying Luo et al.   Nature Reviews Materials

Passivating Detrimental DX Centers in CH 3 NH 3 PbI 3 for Reducing Nonradiative Recombination and Elongating Carrier Lifetime

(2019) Jing Wang et al.   ADVANCED MATERIALS

Elastic properties and thermal expansion of lead-free halide double perovskite Cs 2 AgBiBr 6

(2018) Liyuan Dong et al.   COMPUTATIONAL MATERIALS SCIENCE

Sn2+—Stabilization in MASnI3 perovskites by superhalide incorporation

(2018) Junxiang Xiang et al.   JOURNAL OF CHEMICAL PHYSICS

Fundamental Carrier Lifetime Exceeding 1 µs in Cs2 AgBiBr6 Double Perovskite

(2018) Robert L. Z. Hoye et al.   Advanced Materials Interfaces

Giant Electron–Phonon Coupling and Deep Conduction Band Resonance in Metal Halide Double Perovskite

(2018) Julian A. Steele et al.   ACS Nano

Halogen Migration in Hybrid Perovskites: The Organic Cation Matters

(2018) Aleksandra Oranskaia et al.   Journal of Physical Chemistry Letters

First-principles study of anion diffusion in lead-free halide double perovskites

(2018) Chunfeng Lan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy

(2018) Wei Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Intrinsic Defect Properties in Halide Double Perovskites for Optoelectronic Applications

(2018) Tianshu Li et al.   Physical Review Applied

Time-Domain ab Initio Analysis Rationalizes the Unusual Temperature Dependence of Charge Carrier Relaxation in Lead Halide Perovskite

(2018) Wei Li et al.   ACS Energy Letters

Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO2 and GeR/TiO2 (R = H, Me) as Promising Photocatalysts

(2017) A. Nijamudheen et al.   Journal of Physical Chemistry C

Phase Diagrams and Stability of Lead-Free Halide Double Perovskites Cs2BB′X6: B = Sb and Bi, B′ = Cu, Ag, and Au, and X = Cl, Br, and I

(2017) Marina R. Filip et al.   Journal of Physical Chemistry C

Criticality of Symmetry in Rational Design of Chalcogenide Perovskites

(2017) A. Nijamudheen et al.   Journal of Physical Chemistry Letters

Intrinsic Defect Physics in Indium-based Lead-free Halide Double Perovskites

(2017) Jian Xu et al.   Journal of Physical Chemistry Letters

Highly stable, phase pure Cs2AgBiBr6 double perovskite thin films for optoelectronic applications

(2017) Enrico Greul et al.   Journal of Materials Chemistry A

Thermodynamic Stability and Defect Chemistry of Bismuth-Based Lead-Free Double Perovskites

(2016) Zewen Xiao et al.   ChemSusChem

Fine-tuning of gold nanorod dimensions and plasmonic properties using the Hofmeister effects

(2016) Roger M. Pallares et al.   Journal of Materials Chemistry C

Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction

(2014) Alexey V. Akimov et al.   Journal of Chemical Theory and Computation

The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems

(2013) Alexey V. Akimov et al.   Journal of Chemical Theory and Computation

Persistent Electronic Coherence Despite Rapid Loss of Electron–Nuclear Correlation

(2013) Alexey V. Akimov et al.   Journal of Physical Chemistry Letters

Quantum Zeno Effect Rationalizes the Phonon Bottleneck in Semiconductor Quantum Dots

(2013) Svetlana V. Kilina et al.   PHYSICAL REVIEW LETTERS

Decoherence-induced surface hopping

(2012) Heather M. Jaeger et al.   JOURNAL OF CHEMICAL PHYSICS