Nanoarchitectonics and Theoretical Evaluation on Electronic Transport Mechanism of Spin-Filtering Devices Based on Bridging Molecules
By combining density functional theory with the non-equilibrium Green’s function method, we conducted a first-principles investigation of spin-dependent transport properties in a molecular device featuring a dynamic covalent chemical bridge connected to zigzag graphene nanoribbon electrodes. The eff...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-05-01
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| Series: | Nanomaterials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-4991/15/10/759 |
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| Summary: | By combining density functional theory with the non-equilibrium Green’s function method, we conducted a first-principles investigation of spin-dependent transport properties in a molecular device featuring a dynamic covalent chemical bridge connected to zigzag graphene nanoribbon electrodes. The effects of spin-filtering and spin-rectifying on the <i>I</i>–<i>V</i> characteristics are revealed and explained for the proposed molecular device. Interestingly, our results demonstrate that all three devices exhibit significant single-spin-filtering behavior in parallel (P) magnetization and dual-spin-filtering effects in antiparallel (AP) configurations, achieving nearly 100% spin-filtering efficiency. At the same time, from the <i>I</i>–<i>V</i> curves, we find that there is a weak negative differential resistance effect. Moreover, a high rectifying ratio is found for spin-up electron transport in AP magnetization, which is explained by the transmission spectrum and local density of state. The fundamental mechanisms governing these phenomena have been elucidated through a systematic analysis of spin-resolved transmission spectra and spin-polarized electron transport pathways. These results extend the design principles of spin-controlled molecular electronics beyond graphene-based systems, offering a universal strategy for manipulating spin-polarized currents through dynamic covalent interfaces. The nearly ideal spin-filtering efficiency and tunable rectification suggest potential applications in energy-efficient spintronic logic gates and non-volatile memory devices, while the methodology provides a framework for optimizing spin-dependent transport in hybrid organic–inorganic nanoarchitectures. Our findings suggest that such systems are promising candidates for future spintronic applications. |
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| ISSN: | 2079-4991 |