Time-domain ab initio modeling of excitation dynamics in quantum dots

AJ Neukirch, K Hyeon-Deuk, OV Prezhdo - Coordination Chemistry …, 2014 - Elsevier
The review discusses the results of ab initio time-dependent density functional theory and
non-adiabatic molecular dynamics simulations of photoinduced dynamics of charges …

Effect of dot size on exciton binding energy and electron–hole recombination probability in CdSe quantum dots

JM Elward, A Chakraborty - Journal of chemical theory and …, 2013 - ACS Publications
Exciton binding energy and electron–hole recombination probability are presented as two
important metrics for investigating effect of dot size on electron–hole interaction in CdSe …

Expeditious stochastic approach for MP2 energies in large electronic systems

D Neuhauser, E Rabani, R Baer - Journal of Chemical theory and …, 2013 - ACS Publications
A fast stochastic method for calculating the second order Møller-Plesset (MP2) correction to
the correlation energy of large systems of electrons is presented. The approach is based on …

Investigating exciton structure and dynamics in colloidal CdSe quantum dots with two-dimensional electronic spectroscopy

H Seiler, S Palato, P Kambhampati - The Journal of Chemical Physics, 2018 - pubs.aip.org
Two-Dimensional Electronic Spectroscopy (2DES) is performed on CdSe colloidal quantum
dots. These experiments reveal new observations on exciton structure and dynamics in …

Synthesis of Reduced Graphene Oxide/Copper Tin Sulfide (Cu2SnS3) Composite for the Photocatalytic Degradation of Tetracycline

OC Olatunde, DC Onwudiwe - Journal of Inorganic and Organometallic …, 2022 - Springer
Reduced graphene oxide (rGO)-copper tin sulfide (Cu2SnS3),(rGO-CTS), composites were
successfully synthesized through a facile ex-situ process and the obtained composites were …

The role of shape on electronic structure and charge transport in faceted PbSe nanocrystals

AP Kaushik, B Lukose, P Clancy - Acs Nano, 2014 - ACS Publications
We have determined the effect of shape on the charge transport characteristics of
nanocrystals. Our study looked at the explicit determination of the electronic properties of …

Expeditious stochastic calculation of multiexciton generation rates in semiconductor nanocrystals

R Baer, E Rabani - Nano letters, 2012 - ACS Publications
A stochastic method is developed to calculate the multiexciton generation (MEG) rates in
semiconductor nanocrystals (NCs). The numerical effort scales near-linearly with system …

Photoinduced relaxation dynamics of nitrogen-capped silicon nanoclusters: a TD-DFT study

XY Liu, XY Xie, WH Fang, G Cui - Molecular Physics, 2018 - Taylor & Francis
Herein we have developed and implemented a TD-DFT-based surface-hopping dynamics
simulation method with a recently proposed numerical algorithm capable of efficiently …

Access to ultrafast surface and interface carrier dynamics simultaneously in space and time

J Zhao, R Nughays, OM Bakr… - The Journal of Physical …, 2021 - ACS Publications
Charge carrier dynamics at material surfaces and interfaces play a fundamental role in
controlling the performance of photocatalytic reactions and photovoltaic devices; however …

Multiple exciton generation in 3D-ordered networks of Ge quantum wires in alumina matrix

M Tkalčević, D Boršćak, I Periša, I Bogdanović-Radović… - Materials, 2022 - mdpi.com
Thin films containing 3D-ordered semiconductor quantum wires offer a great tool to improve
the properties of photosensitive devices. In the present work, we investigate the photo …