High accuracy calculations of the optical gap and absorption spectrum of oxygen contaminated Si nanocrystals
Literature Information
We report accurate high level calculations of the optical gap and absorption spectrum of small Si nanocrystals, with hydrogen and oxygen at the surface. Our calculations have been performed in the framework of time dependent density functional theory (TDDFT) using the hybrid nonlocal exchange and correlation functional of Becke and Lee, Yang and Parr (B3LYP). The accuracy of these calculations has been verified by the high level multi-reference second order perturbation theory. The effect of oxygen contamination is studied by considering several different bonding configurations of the surface oxygen atoms. We show that for nanocrystals of sizes smaller than 20 Å, the widening of the gap due to quantum confinement facilitates the stabilization of SiO double bonds. For this type of bonding, the oxygen related states determine the value of the optical gap and make it significantly lower compared to the corresponding gap of oxygen-free nanocrystals. For diameters larger than 20 Å, the double bonds delocalize inside the valence band. We find that for small amounts of oxygen, the size of the optical gap depends strongly on their relative distribution and bonding type, while it is practically insensitive to the exact number of oxygen atoms.
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Physical Chemistry Chemical Physics

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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