A high-spin organic diradical as a spin filter
Literature Information
Suranjan Shil, Debojit Bhattacharya, Anirban Misra, Douglas J. Klein
Here, in this work we have designed a molecular bridge structure which can be used as a spin filter where the prototypical highly ferromagnetic m-phenylene connected bis(aminoxyl) diradical is used as a bridging fragment between two semi-infinitely widened gold (Au) electrodes along the [100] direction. A state-of-the-art non-equilibrium Green function's (NEGF) method coupled with the density functional theory (DFT) was carried out on this two-probe molecular bridge system to understand its electrical spin transport characteristics. The spin current at various bias voltages from 0.00 V to 4.00 V at intervals of 0.20 V for this Au–diradical–Au molecular junction is evaluated. We also quantify the bias-dependent spin injection coefficients (BDSIC) at different bias voltages and also the spin-filter efficiency at equilibrium, i.e., at zero bias voltage. Also plots of BDSIC vs. voltage, the up- and down-spin current vs. voltage (I–V) curves, and density of states (DOS) at zero bias voltage are evaluated.
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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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