Enhancing Defect Tolerance with Ligands at the Surface of Lead Halide Perovskites

Interplay between Perovskite Magic-Sized Clusters and Amino Lead Halide Molecular Clusters

(2021) Evan T. Vickers et al.   Research

Ligand-engineered bandgap stability in mixed-halide perovskite LEDs

(2021) Yasser Hassan et al.   NATURE

Chiral-induced spin selectivity enables a room-temperature spin light-emitting diode

(2021) Young-Hoon Kim et al.   SCIENCE

Understanding size dependence of phase stability and band gap in CsPbI3 perovskite nanocrystals

(2020) Ruo Xi Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Origin of the Stability and Transition from Anionic to Cationic Surface Ligand Passivation of All-Inorganic Cesium Lead Halide Perovskite Nanocrystals

(2020) Dongsuk Yoo et al.   Journal of Physical Chemistry Letters

Potassium Bromide Surface Passivation on CsPbI3-xBrx Nanocrystals for Efficient and Stable Pure Red Perovskite Light-Emitting Diodes

(2020) Jun-Nan Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics

(2020) Rui Wang et al.   SCIENCE

Highly Efficient Perovskite Solar Cells Enabled by Multiple Ligand Passivation

(2020) Zhifang Wu et al.   Advanced Energy Materials

Enhancing Charge Carrier Delocalization in Perovskite Quantum Dot Solids with Energetically Aligned Conjugated Capping Ligands

(2020) Evan T. Vickers et al.   ACS Energy Letters

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

(2020) Weibin Chu et al.   Science Advances

High-Efficiency Perovskite Solar Cells

(2020) Jin Young Kim et al.   CHEMICAL REVIEWS

The surface of halide perovskites from nano to bulk

(2020) Jingjing Xue et al.   Nature Reviews Materials

Formation of Surface Defects Dominates Ion Migration in Lead-Halide Perovskites

(2019) Daniele Meggiolaro et al.   ACS Energy Letters

Sodium Doping-Enhanced Emission Efficiency and Stability of CsPbBr3 Nanocrystals for White Light-Emitting Devices

(2019) Sen Li et al.   CHEMISTRY OF MATERIALS

A “Cocktail” Approach to Effective Surface Passivation of Multiple Surface Defects of Metal Halide Perovskites Using a Combination of Ligands

(2019) Jin Zhong Zhang   Journal of Physical Chemistry Letters

First‐Principles Simulation of Carrier Recombination Mechanisms in Halide Perovskites

(2019) Xie Zhang et al.   Advanced Energy Materials

Defects in Lead Halide Perovskite Nanocrystals: Analogies and (Many) Differences with the Bulk

(2019) Stephanie ten Brinck et al.   ACS Energy Letters

High-Performance Perovskite Light-Emitting Diode with Enhanced Operational Stability Using Lithium Halide Passivation

(2019) Tian Wu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Highly Efficient Spectrally Stable Red Perovskite Light-Emitting Diodes

(2018) Yu Tian et al.   ADVANCED MATERIALS

The PseudoDojo : Training and grading a 85 element optimized norm-conserving pseudopotential table

(2018) M.J. van Setten et al.   COMPUTER PHYSICS COMMUNICATIONS

Maximizing and stabilizing luminescence from halide perovskites with potassium passivation

(2018) Mojtaba Abdi-Jalebi et al.   NATURE

Targeted Ligand-Exchange Chemistry on Cesium Lead Halide Perovskite Quantum Dots for High-Efficiency Photovoltaics

(2018) Lance M. Wheeler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-Principles Modeling of Defects in Lead Halide Perovskites: Best Practices and Open Issues

(2018) Daniele Meggiolaro et al.   ACS Energy Letters

Spin-optotronic Properties of Organometal Halide Perovskites

(2018) Yuan Ping et al.   Journal of Physical Chemistry Letters

Defect Passivation for Red Perovskite Light-Emitting Diodes with Improved Brightness and Stability

(2018) You Ke et al.   Journal of Physical Chemistry Letters

Design Principles for Trap-Free CsPbX3 Nanocrystals: Enumerating and Eliminating Surface Halide Vacancies with Softer Lewis Bases

(2018) David P. Nenon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-principles electrostatic potentials for reliable alignment at interfaces and defects

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

High Defect Tolerance in Lead Halide Perovskite CsPbBr3

(2017) Jun Kang et al.   Journal of Physical Chemistry Letters

Origin of the Substitution Mechanism for the Binding of Organic Ligands on the Surface of CsPbBr3 Perovskite Nanocubes

(2017) Vikash Kumar Ravi et al.   Journal of Physical Chemistry Letters

Charge Carrier Trapping at Surface Defects of Perovskite Solar Cell Absorbers: A First-Principles Study

(2017) Hiroki Uratani et al.   Journal of Physical Chemistry Letters

Properties and potential optoelectronic applications of lead halide perovskite nanocrystals

(2017) Maksym V. Kovalenko et al.   SCIENCE

Lead Halide Perovskite Nanocrystals in the Research Spotlight: Stability and Defect Tolerance

(2017) He Huang et al.   ACS Energy Letters

Highly Dynamic Ligand Binding and Light Absorption Coefficient of Cesium Lead Bromide Perovskite Nanocrystals

(2016) Jonathan De Roo et al.   ACS Nano

XSEDE: Accelerating Scientific Discovery

(2014) John Towns et al.   COMPUTING IN SCIENCE & ENGINEERING

Materials Processing Routes to Trap-Free Halide Perovskites

(2014) Andrei Buin et al.   NANO LETTERS

Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory

(2013) Yuan Ping et al.   CHEMICAL SOCIETY REVIEWS

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Reactivity of phosphonodithioato-dppt NiII mixed ligand complexes with halogens: first example of a metal-coordinating tribromide anion

(2012) M. Carla Aragoni et al.   DALTON TRANSACTIONS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER