Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems
The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an
important role in optoelectronics and solar energy conversion. Yet it is challenging to …
important role in optoelectronics and solar energy conversion. Yet it is challenging to …
Photocatalytic activity of TiO 2 nanoparticles: a theoretical aspect
TiO2 photocatalysts have been widely used in the field of renewable energy and
environmental clean-up. However, the large band gap of TiO2, along with the fast …
environmental clean-up. However, the large band gap of TiO2, along with the fast …
Phonon-assisted ultrafast charge transfer at van der Waals heterostructure interface
The van der Waals (vdW) interfaces of two-dimensional (2D) semiconductor are central to
new device concepts and emerging technologies in light-electricity transduction where the …
new device concepts and emerging technologies in light-electricity transduction where the …
Theoretical insights into photoinduced charge transfer and catalysis at oxide interfaces
As the world's population increases and substantial industrial growth continues, the energy
demands of society increase rapidly. Although the earth's oil, natural gas, and coal deposits …
demands of society increase rapidly. Although the earth's oil, natural gas, and coal deposits …
Rational design and characterization of direct Z-scheme photocatalyst for overall water splitting from excited state dynamics simulations
Direct Z-scheme heterostructure photocatalysts possess tremendous potential to solar-
driven overall water splitting, but how to rationally design and comprehensively characterize …
driven overall water splitting, but how to rationally design and comprehensively characterize …
Theoretical insights into the surface physics and chemistry of redox-active oxides
Redox-active oxides find use in many applications, including catalysts, photovoltaic devices,
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …
2D WSe2/MoSi2N4 type-II heterojunction with improved carrier separation and recombination for photocatalytic water splitting
The use of semiconductor photocatalysis for hydrogen production is an ideal approach for
achieving solar energy and conversion. In this work, we systematically examine the …
achieving solar energy and conversion. In this work, we systematically examine the …
Exciton dissociation and suppressed charge recombination at 2D perovskite edges: key roles of unsaturated halide bonds and thermal disorder
Z Zhang, WH Fang, R Long… - Journal of the American …, 2019 - ACS Publications
Two-dimensional (2D) Ruddlesden–Popper perovskites form a new class of solar energy
materials with high performance, low cost and good stability. Nonradiative electron–hole …
materials with high performance, low cost and good stability. Nonradiative electron–hole …
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 …
initiates many important photovoltaic and photocatalytic processes. The traditional view on …
Sulfur Adatom and Vacancy Accelerate Charge Recombination in MoS2 but by Different Mechanisms: Time-Domain Ab Initio Analysis
L Li, R Long, T Bertolini, OV Prezhdo - Nano letters, 2017 - ACS Publications
Two-dimensional transition metal dichalcogenides (TMDs) have appeared on the horizon of
materials science and solid-state physics due to their unique properties and diverse …
materials science and solid-state physics due to their unique properties and diverse …