Electron spin-polarization and spin lattices in the boron- and nitrogen-doped organic framework COF-5
Literature Information
Xiaobiao Liu, Jie Tan, Aizhu Wang, Xiaoming Zhang, Mingwen Zhao
Covalent organic frameworks (COFs) hold great promise in several applications, such as sieves, catalytic supports and gas storage because of their unique structures and electronic properties. However, most of these metal-free COFs are nonmagnetic and cannot be directly used in spintronics. Here, based on first-principles calculations, we predict that substitutional doping of COF-5 with nitrogen and boron atoms can modify the electronic structures, inducing stable electron spin-polarization in the framework. The preferability of the different doping sites is checked. The electronic structures of the doped COF-5 are dependent on the doping sites and doping atoms, which offer high degrees of freedom to tune the electronic properties. Kagome lattices of S = 1/2 spins can be achieved in the COF-5, suggesting a promising candidate for spin-liquid materials.
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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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