Bright luminescence from silane substituted and bridged silicon nanoclusters

Literature Information

Publication Date 2006-08-10
DOI 10.1039/B606643G
Impact Factor 3.676
Authors

Olli Lehtonen, Dage Sundholm


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Abstract

Time-dependent density functional theory (TDDFT) calculations show that silicon nanoclusters (Si-NC) capped by linear silane groups have large oscillator strengths of the same magnitude as reported in recent experimental studies. We propose a mechanism where linear silanes attached to the Si-NC surface affect the optical properties enhancing the oscillator strengths and thereby accounting for the bright luminescence observed in the blue region of the visible spectrum. The anisotropic emission seen experimentally can also be explained by the presence of the silane groups on the cluster surface. The excitation energies are found to be only slightly affected by the silanes, whereas the oscillator strengths increase with the length of the silane chain and are significantly larger than obtained for unsubstituted Si-NCs. In TDDFT studies of Si-NC dimers interconnected by a linear silane bridge, we obtained large oscillator strengths indicating that such structures could be useful light sources for optical devices.

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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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