Understanding doping strategies in the design of organic electrode materials for Li and Na ion batteries: an electronic structure perspective
Literature Information
Johann Lüder, Mun Ho Cheow, Sergei Manzhos
In this paper, we present a systematic study of the effects of p- and n-doping in small molecules on the voltage and capacity of organic electrode materials for electrochemical batteries. In particular, coronene, phenalene derivatives as well as disodium terephthalate and related fused ring derivatives, representing often used building blocks in organic electrode materials, are chosen as model systems. We show that p-doping can drastically increase the binding strength to Li or Na and is therefore an effective strategy to design organic electrode materials for both lithium and sodium ion batteries. It could also be used to increase the theoretical capacity. On the other hand, n-doping generally has a much smaller effect on the voltage. The effects of n- and p-doping are rationalized based on the analysis of changes they induce in the band structure as well as in the molecular structure.
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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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