Light-driven and phonon-assisted dynamics in organic and semiconductor nanostructures

S Kilina, D Kilin, S Tretiak - Chemical reviews, 2015 - ACS Publications
Rapid advances in chemical synthesis and fabrication techniques have led to a boost in
manufacturing and design of novel nanostructured materials that exhibit unique and often …

Nonadiabatic charge dynamics in novel solar cell materials

R Long, OV Prezhdo, W Fang - Wiley Interdisciplinary Reviews …, 2017 - Wiley Online Library
The review describes recent research into the nonequilibrium phenomena in nanoscale
materials, with focus on charge separation and recombination, that form the basis for …

Elimination of charge recombination centers in metal halide perovskites by strain

L Qiao, WH Fang, R Long… - Journal of the American …, 2021 - ACS Publications
Metal halide perovskites exhibit enhanced photoluminescence and long-lived carriers in
experiments under strain. Using ab initio nonadiabatic molecular dynamics, we demonstrate …

Extending carrier lifetimes in lead halide perovskites with alkali metals by passivating and eliminating halide interstitial defects

L Qiao, WH Fang, R Long, OV Prezhdo - Angewandte Chemie, 2020 - Wiley Online Library
Defects, such as halide interstitials, act as charge recombination centers, induce
degradation of halide perovskites, and create major obstacles to applications of these …

Control of charge recombination in perovskites by oxidation state of halide vacancy

W Li, YY Sun, L Li, Z Zhou, J Tang… - Journal of the American …, 2018 - ACS Publications
Advances in perovskite solar cells require development of means to control and eliminate
the nonradiative charge recombination pathway. Using ab initio nonadiabatic molecular …

Quantum zeno effect rationalizes the phonon bottleneck in semiconductor quantum dots

SV Kilina, AJ Neukirch, BF Habenicht, DS Kilin… - Physical review …, 2013 - APS
Quantum confinement can dramatically slow down electron-phonon relaxation in
nanoclusters. Known as the phonon bottleneck, the effect remains elusive. Using a state-of …

Instantaneous Generation of Charge-Separated State on TiO2 Surface Sensitized with Plasmonic Nanoparticles

R Long, OV Prezhdo - Journal of the American Chemical Society, 2014 - ACS Publications
Photoexcitation of the plasmon band in metallic nanoparticles adsorbed on a TiO2 surface
initiates many important photovoltaic and photocatalytic processes. The traditional view on …

Control of Charge Carriers Trap** and Relaxation in Hematite by Oxygen Vacancy Charge: Ab Initio Non-adiabatic Molecular Dynamics

Z Zhou, J Liu, R Long, L Li, L Guo… - Journal of the American …, 2017 - ACS Publications
Ultrafast charge recombination in hematite (α-Fe2O3) severely limits its applications in solar
energy conversion and utilization, for instance, in photoelectrochemical water splitting. We …

Persistent electronic coherence despite rapid loss of electron–nuclear correlation

AV Akimov, OV Prezhdo - The Journal of Physical Chemistry …, 2013 - ACS Publications
Long-lived coherences of excited states are notable for their positive effect on energy
conversion mechanisms and efficiencies in photosynthetic complexes. Rational engineering …

Charge Separation and Recombination in Two-Dimensional MoS2/WS2: Time-Domain ab Initio Modeling

L Li, R Long, OV Prezhdo - Chemistry of Materials, 2017 - ACS Publications
With applications in high performance electronics, photovoltaics and catalysis, two-
dimensional transition metal dichalcogenides (TMDs) attract strong attention. Isolated TMDs …