The role of sulfur oxidation in controlling the electronic properties of sulfur-containing host molecules for phosphorescent organic light-emitting diodes
Literature Information
In this study a series of dibenzothiophene (DBT) derivatives having different valence states of sulfur atoms have been reported as host materials for blue phosphorescent organic light-emitting diodes. Their electronic properties have also been thoroughly investigated to develop structure–property relationships which include the consideration of the effect of various oxidation states of the sulfur atom in the core moiety and linking (C–N linkage) of subunits with the core at different positions. The results obtained from the electronic structure calculations highlight that the triplet energy (ET), singlet–triplet energy difference (ΔEST), reorganization energy for the hole and the injection barrier for the electron decrease with an increase in the oxidation state of the sulfur atom in DBT. On the other hand, the injection barrier for the hole and the reorganization energy for the electron increase upon increasing the oxidation state of the sulfur atom present in the DBT.
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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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