Optical properties of ZnO nanostructures: a hybrid DFT/TDDFT investigation
Literature Information
Filippo De Angelis, Lidia Armelao
We report on the first principles computational modeling of the electronic and optical properties of ZnO nanosystems. 1D, 2D and 3D ZnO nanostructures with different characteristic size are examined and their lowest optical transition energies are calculated by hybrid TDDFT to investigate the effect of quantum confinement on the optical properties of the systems. For a realistic 3D nanoparticle model we evaluate the influence of oxygen vacancies, including relaxation of the excited states, on the photoluminescence process. The results are in quantitative agreement with experimental data, indicating that neutral oxygen vacancies are likely at the origin of green emission in the ZnO nanostructure. The calculated emission process corresponds to radiative decay from a long-living triplet state, in agreement with the experimental evidence of ∼μs emission lifetime and with the results of optically detected magnetic resonance experiments.
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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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