Bipeng Wang
YOU?
Author Swipe
View article: High-Pressure Phase Transition of Metastable Wurtzite-Like CuInSe<sub>2</sub> Nanocrystals
High-Pressure Phase Transition of Metastable Wurtzite-Like CuInSe<sub>2</sub> Nanocrystals Open
Ternary I-III-VI2 semiconductors, such as CuInSe2, exhibit diverse polymorphs with unique structural characteristics and optoelectronic properties. This study investigates the pressure-induced phase transitions of metastable wurtzite-like …
View article: Atomistic Origin of Microsecond Carrier Lifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted Nonadiabatic Molecular Dynamics
Atomistic Origin of Microsecond Carrier Lifetimes at Perovskite Grain Boundaries: Machine Learning-Assisted Nonadiabatic Molecular Dynamics Open
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, the impact of GBs on perovskite performance remains uncertain, …
View article: Long-Range Charge Transport Facilitated by Electron Delocalization in MoS<sub>2</sub> and Carbon Nanotube Heterostructures
Long-Range Charge Transport Facilitated by Electron Delocalization in MoS<sub>2</sub> and Carbon Nanotube Heterostructures Open
Controlling charge transport at the interfaces of nanostructures is crucial for their successful use in optoelectronic and solar energy applications. Mixed-dimensional heterostructures based on single-walled carbon nanotubes (SWCNTs) and t…
View article: Sub-bandgap charge harvesting and energy up-conversion in metal halide perovskites: ab initio quantum dynamics
Sub-bandgap charge harvesting and energy up-conversion in metal halide perovskites: ab initio quantum dynamics Open
Metal halide perovskites (MHPs) exhibit unusual properties and complex dynamics. By combining ab initio time-dependent density functional theory, nonadiabatic molecular dynamics and machine learning, we advance quantum dynamics simulation …
View article: Suppressing Polaronic Defect–Photocarrier Interaction in Halide Perovskites by Pre-distorting Its Lattice
Suppressing Polaronic Defect–Photocarrier Interaction in Halide Perovskites by Pre-distorting Its Lattice Open
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 eV upon light illumination. This energy level shi…
View article: Band Gap Narrowing in Lead-Halide Perovskites by Dynamic Defect Self-Doping for Enhanced Light Absorption and Energy Upconversion
Band Gap Narrowing in Lead-Halide Perovskites by Dynamic Defect Self-Doping for Enhanced Light Absorption and Energy Upconversion Open
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%. However, hybrid organic-inorganic MHPs are inherently chemic…
View article: Point defects at grain boundaries can create structural instabilities and persistent deep traps in metal halide perovskites
Point defects at grain boundaries can create structural instabilities and persistent deep traps in metal halide perovskites Open
Perovskite grain boundaries exhibit slow fluctuations and transient charge trap states. Pb interstitials lead to boundary reconstruction and long-lived trap states due to Pb trimers.
View article: Strong Dependence of Point Defect Properties in Metal Halide Perovskites on Description of van der Waals Interaction
Strong Dependence of Point Defect Properties in Metal Halide Perovskites on Description of van der Waals Interaction Open
Weaker than ionic and covalent bonding, van der Waals (vdW) interactions can have a significant impact on structure and function of molecules and materials, including stabilities of conformers and phases, chemical reaction pathways, electr…
View article: Identifying Rare Events in Quantum Molecular Dynamics of Nanomaterials with Outlier Detection Indices
Identifying Rare Events in Quantum Molecular Dynamics of Nanomaterials with Outlier Detection Indices Open
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 reconstruction, and grain boundary sliding can have a profo…
View article: Breaking the size limitation of nonadiabatic molecular dynamics in condensed matter systems with local descriptor machine learning
Breaking the size limitation of nonadiabatic molecular dynamics in condensed matter systems with local descriptor machine learning Open
Nonadiabatic molecular dynamics (NA-MD) is a powerful tool to model far-from-equilibrium processes, such as photochemical reactions and charge transport. NA-MD application to condensed phase has drawn tremendous attention recently for deve…
View article: Photocatalytic activity of dual defect modified graphitic carbon nitride is robust to tautomerism: machine learning assisted <i>ab initio</i> quantum dynamics
Photocatalytic activity of dual defect modified graphitic carbon nitride is robust to tautomerism: machine learning assisted <i>ab initio</i> quantum dynamics Open
Transformations between multiple tautomeric forms of defective graphitic carbon nitride occur on nanosecond timescales, but these transformations have little influence on charge carrier lifetimes.
View article: Efficient Modeling of Quantum Dynamics of Charge Carriers in Materials Using Short Nonequilibrium Molecular Dynamics
Efficient Modeling of Quantum Dynamics of Charge Carriers in Materials Using Short Nonequilibrium Molecular Dynamics Open
Nonadiabatic molecular dynamics provides essential insights into excited-state processes, but it is computationally intense and simplifications are needed. The classical path approximation provides critical savings. Still, long heating and…
View article: Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Bidirectional Long Short-Term Memory Networks
Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Bidirectional Long Short-Term Memory Networks Open
Essential for understanding far-from-equilibrium processes, nonadiabatic (NA) molecular dynamics (MD) requires expensive calculations of the excitation energies and NA couplings. Machine learning (ML) can simplify computation; however, the…
View article: Dimensionality reduction in machine learning for nonadiabatic molecular dynamics: Effectiveness of elemental sublattices in lead halide perovskites
Dimensionality reduction in machine learning for nonadiabatic molecular dynamics: Effectiveness of elemental sublattices in lead halide perovskites Open
Supervised machine learning (ML) and unsupervised ML have been performed on descriptors generated from nonadiabatic (NA) molecular dynamics (MD) trajectories representing non-radiative charge recombination in CsPbI3, a promising solar cell…
View article: Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Inverse Fast Fourier Transform
Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Inverse Fast Fourier Transform Open
Nonadiabatic (NA) molecular dynamics (MD) allows one to investigate far-from-equilibrium processes in nanoscale and molecular materials at the atomistic level and in the time domain, mimicking time-resolved spectroscopic experiments. Ab in…
View article: Significance of the Chemical Environment of an Element in Nonadiabatic Molecular Dynamics: Feature Selection and Dimensionality Reduction with Machine Learning
Significance of the Chemical Environment of an Element in Nonadiabatic Molecular Dynamics: Feature Selection and Dimensionality Reduction with Machine Learning Open
Using supervised and unsupervised machine learning (ML) on features generated from nonadiabatic (NA) molecular dynamics (MD) trajectories under the classical path approximation, we demonstrate that mutual information with the NA Hamiltonia…
View article: The pivotal function of dehydroascorbate reductase in glutathione homeostasis in plants
The pivotal function of dehydroascorbate reductase in glutathione homeostasis in plants Open
Under natural conditions, plants are exposed to various abiotic and biotic stresses that trigger rapid changes in the production and removal of reactive oxygen species (ROS) such as hydrogen peroxide (H2O2). The ascorbate-glutathione pathw…
View article: Enhanced Tolerance to Methyl Viologen-Mediated Oxidative Stress via AtGR2 Expression From Chloroplast Genome
Enhanced Tolerance to Methyl Viologen-Mediated Oxidative Stress via AtGR2 Expression From Chloroplast Genome Open
Owing to their sessile life habit, plants are continuously subjected to a broad range of environmental stresses. During periods of (a)biotic stresses, reactive oxygen species (ROS) levels can rise excessively, leading to oxidative stress. …