The π-conjugated P-flowers C16(PH)8 and C16(PF)8 are potential materials for organic n-type semiconductors
Literature Information
Vu Thi Thu Huong, Truong Ba Tai
Following the theme of this special issue, two new compounds, the P-flowers C16(PH)8 and C16(PF)8, are designed by us and subsequently characterized by quantum chemical computations. Their geometries and infrared signatures are analyzed and compared to those of the well-known sulflower C16S8. Their electronic structure and aromaticity are examined using the electron localization function (ELF) and also by the total and partial densities of state (DOS). Both C16(PF)6 and C16(PH)8 molecules exhibit small energy barrier of electron injection (Φe = 0.33 eV for the gold electrode for the former, and Φe = 0.1 eV for the calcium electrode for the latter), remarkably low reorganization energy and high rate of electron hopping. Thus, both theoretically designed P-flower molecules are predicted to be excellent candidates for organic n-type semiconductors.
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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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