Spin filtering and magnetoresistance effects in a dithiane ultra-short single-molecule insulator
文献信息
Dithiane is an ultra-short single-molecule insulator which has been confirmed in a recent experimental study [B. Zhang, M. H. Garner, L. Li, L. M. Campos, G. C. Solomon and L. Venkataraman, Chem. Sci., 2021, 12, 10299–10305]. In this work, we investigate the spin-dependent transport properties of dithiane sandwiched between conventional ferromagnetic electrodes using nonequilibrium Green's functions in combination with density functional theory. Here we explore the spin-transport properties of dithiane connected to two different ferromagnetic electrodes, namely, Ni and Co electrodes. An obvious spin-filtering effect can be observed when dithiane is coupled to Ni or Co electrodes. Moreover, it is found that the magnetoresistance (MR) effect strongly depends on the type of ferromagnetic electrodes, and a relatively high MR ratio is only observed in dithiane bonded to Co electrodes. The mechanisms for spin-filtering and MR effects in dithiane-based magnetic molecular junctions are also explained.
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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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