Excited state localisation cascades in inorganic semiconductor nanoparticles

Literature Information

Publication Date 2013-05-09
DOI 10.1039/C3CP50800E
Impact Factor 3.676
Authors

Martijn A. Zwijnenburg


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Abstract

Excited state relaxation in zinc sulfide (ZnS) nanoparticles is studied as a model for the fate of the excited state in inorganic nanoparticles in general. A series of time-dependent density functional theory optimisations on the S1 and T1 excited states predict the existence of not merely isolated minima, as found before, but rather a connected cascade of excited state minima ending up in a conical intersection between the excited state energy surface and the ground state. The localisation of the excited state in the different minima increases down the cascade, while the barriers separating these minima, studied here for the first time for nanoparticles, are predicted to be in some cases electronic (strongly avoided crossing) in origin. The cartoon picture of excited state relaxation in inorganic nanoparticles that involves relaxation to the bottom of only one approximately harmonic well followed by photoluminescence appears for the ZnS nanoparticles studied here to be at best rather simplistic. The localisation cascade is finally found to strongly affect the excited state properties of nanoparticles and predicted to lead to the formation of defected nanoparticles after de-excitation in selected cases.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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