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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2025-05-01
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| author | Haiyan Wang Shuaiqi Liu Chao Wu Fang Xie Zhiqiang Fan Xiaobo Li |
| author_facet | Haiyan Wang Shuaiqi Liu Chao Wu Fang Xie Zhiqiang Fan Xiaobo Li |
| author_sort | Haiyan Wang |
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| description | 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. |
| format | Article |
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| language | English |
| publishDate | 2025-05-01 |
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| spelling | doaj-art-3a08cb2130ca4d3bbab4dda5eee4195d2025-08-20T02:33:47ZengMDPI AGNanomaterials2079-49912025-05-01151075910.3390/nano15100759Nanoarchitectonics and Theoretical Evaluation on Electronic Transport Mechanism of Spin-Filtering Devices Based on Bridging MoleculesHaiyan Wang0Shuaiqi Liu1Chao Wu2Fang Xie3Zhiqiang Fan4Xiaobo Li5College of Physics Science and Engineering Technology, Yichun University, Yichun 336000, ChinaXiangjiang Laboratory, School of Microelectronics and Physics, Hunan University of Technology and Business, Changsha 410205, ChinaCollege of Physics Science and Engineering Technology, Yichun University, Yichun 336000, ChinaCollege of Physics Science and Engineering Technology, Yichun University, Yichun 336000, ChinaSchool of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, ChinaSchool of Physics and Optoelectronic Engineering, Hainan University, Haikou 570228, ChinaBy 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.https://www.mdpi.com/2079-4991/15/10/759first principle calculationgraphene nanoribbonspin transport propertiesspin-filtering effectspin-rectifying |
| spellingShingle | Haiyan Wang Shuaiqi Liu Chao Wu Fang Xie Zhiqiang Fan Xiaobo Li Nanoarchitectonics and Theoretical Evaluation on Electronic Transport Mechanism of Spin-Filtering Devices Based on Bridging Molecules Nanomaterials first principle calculation graphene nanoribbon spin transport properties spin-filtering effect spin-rectifying |
| title | Nanoarchitectonics and Theoretical Evaluation on Electronic Transport Mechanism of Spin-Filtering Devices Based on Bridging Molecules |
| title_full | Nanoarchitectonics and Theoretical Evaluation on Electronic Transport Mechanism of Spin-Filtering Devices Based on Bridging Molecules |
| title_fullStr | Nanoarchitectonics and Theoretical Evaluation on Electronic Transport Mechanism of Spin-Filtering Devices Based on Bridging Molecules |
| title_full_unstemmed | Nanoarchitectonics and Theoretical Evaluation on Electronic Transport Mechanism of Spin-Filtering Devices Based on Bridging Molecules |
| title_short | Nanoarchitectonics and Theoretical Evaluation on Electronic Transport Mechanism of Spin-Filtering Devices Based on Bridging Molecules |
| title_sort | nanoarchitectonics and theoretical evaluation on electronic transport mechanism of spin filtering devices based on bridging molecules |
| topic | first principle calculation graphene nanoribbon spin transport properties spin-filtering effect spin-rectifying |
| url | https://www.mdpi.com/2079-4991/15/10/759 |
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