Self-passivation of Halide Interstitial Defects by Organic Cations in Hybrid Lead-Halide Perovskites: Ab Initio Quantum Dynamics
Halide interstitial defects severely hinder the optoelectronic performance of metal halide
perovskites, making research on their passivation crucial. We demonstrate, using ab initio …
perovskites, making research on their passivation crucial. We demonstrate, using ab initio …
Sub-bandgap charge harvesting and energy up-conversion in metal halide perovskites: ab initio quantum dynamics
Metal halide perovskites (MHPs) exhibit unusual properties and complex dynamics. By
combining ab initio time-dependent density functional theory, nonadiabatic molecular …
combining ab initio time-dependent density functional theory, nonadiabatic molecular …
Band Gap Narrowing in Lead-Halide Perovskites by Dynamic Defect Self-Do** for Enhanced Light Absorption and Energy Upconversion
Metal halide perovskites (MHP) have attracted great attention in the photovoltaic industry
due to their high and rapidly rising power conversion efficiencies, currently over 25 …
due to their high and rapidly rising power conversion efficiencies, currently over 25 …
Ion Migration at Metal Halide Perovskite Grain Boundaries Elucidated with a Machine Learning Force Field
Metal halide perovskites are promising optoelectronic materials with excellent defect
tolerance in carrier recombination, believed to arise largely from their unique soft lattices …
tolerance in carrier recombination, believed to arise largely from their unique soft lattices …
Point defects at grain boundaries can create structural instabilities and persistent deep traps in metal halide perovskites
Metal halide perovskites (MHPs) have attracted strong interest for a variety of applications
due to their low cost and excellent performance, attributed largely to favorable defect …
due to their low cost and excellent performance, attributed largely to favorable defect …
Identifying Rare Events in Quantum Molecular Dynamics of Nanomaterials with Outlier Detection Indices
Nanoscale and condensed matter systems evolve on multiple length-and time-scales, and
rare events such as local phase transformation, ion segregation, defect migration, interface …
rare events such as local phase transformation, ion segregation, defect migration, interface …
Suppressing Polaronic Defect–Photocarrier Interaction in Halide Perovskites by Pre-distorting Its Lattice
In halide perovskites, photocarriers can have strong polaronic interactions with point defects.
For iodide-deficient MAPbI3, we found that the Fermi level can shift significantly by 0.6–0.7 …
For iodide-deficient MAPbI3, we found that the Fermi level can shift significantly by 0.6–0.7 …
Atomistic Origin of Microsecond Carrier Lifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted Nonadiabatic Molecular Dynamics
The polycrystalline nature of perovskites, stemming from their facile solution-based
fabrication, leads to a high density of grain boundaries (GBs) and point defects. However …
fabrication, leads to a high density of grain boundaries (GBs) and point defects. However …
Machine Learning Prediction of the Corrosion Rate of Zinc-Based Alloys Containing Copper, Lithium, Magnesium, and Silver
Implementation of machine learning (ML) techniques in materials science often requires
large data sets. However, a proper choice of features and regression methods allows the …
large data sets. However, a proper choice of features and regression methods allows the …
Discovery of Hypoxanthine and Inosine as Robust Biomarkers for Predicting the Preanalytical Quality of Human Plasma and Serum for Metabolomics
In cold human blood, the anomalous dynamics of adenosine triphosphate (ATP) result in the
progressive accumulation of adenosine diphosphate (ADP), adenosine monophosphate …
progressive accumulation of adenosine diphosphate (ADP), adenosine monophosphate …