Spin transport property of Cr2C based nanoscale devices: A first principle study

Molecular devices with high switching performance and/or the perfect spin filtering effect have always been the pursuit with the development of molecular electronics. Here, by using the nonequilibrium Green’s function method in combination with the density functional theory, the switching performance and spin filtering properties of dimethyldihydropyrene (DHP)/cyclophanediene (CPD) photoswitchable molecule connected by carbon atomic chains (CACs) to two zigzag graphene nanoribbon electrodes have been theoretically investigated. The results show that DHP is more conductive than CPD and therefore an evident switching effect is demonstrated, and the switching ratio (RON/OFF) can reach 4.5 x 103. It is further revealed that the RON/OFF of DHP /CPD closely depends on the length of CACs. More specifically, the RON/OFF values of DHP /CPD with odd-numbered CACs are larger than those with even-numbered CACs. More interestingly, a high or even perfect spin filtering effect can be obtained in these investigated DHP /CPD single-molecule devices. Our study is helpful for future design of single-molecule switches and spin filters and provides a way to optimize their performance by means of varying the length of bridging CACs.

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Edge state regulation and interfacial design on spin transport properties of VC₂-based nanoscale devices

Li,

Zhang,

Qiu

2024

Int. J. Mod. Phys. B

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Edge state and interfacial design are efficient strategies to regulate the spin-transport properties of nanoscale devices. Spin-polarized transport properties of VC2 nanoribbon device and poly-(terphenylene-butadiynylene) PTB molecular junctions are studied by using density functional theory (DFT) and non-equilibrium Green function. Results show good self-selected filtering properties for spin-up current are highly suppressed, where there is only spin-down current that can propagate through the scattering region of such a nanoribbon device. What needs to be pointed out is that spin-down current exhibits an obvious negative differential resistance effect. Current and transmission spectrum peaks are significantly weakened, and the negative differential resistance effect disappears after a PTB molecule is embedded between two semi-infinite VC2 nanoribbon electrodes. This work provides a basis for improving the design and method of spintronic devices.

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Spin transport property of Cr2C based nanoscale devices: A first principle study

Cited by 4 publications

References 41 publications

Tuning the metal–semiconductor contact nature in MXene-based van der Waals heterostructures

Tuning the metal–semiconductor contact nature in MXene-based van der Waals heterostructures

First-principles study on switching performance and spin filtering efficiency of dimethyldihydropyrene/cyclophanediene single-molecule devices with zigzag graphene nanoribbon electrodes

Edge state regulation and interfacial design on spin transport properties of VC₂-based nanoscale devices

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Spin transport property of Cr2C based nanoscale devices: A first principle study

Cited by 4 publications

References 41 publications

Tuning the metal–semiconductor contact nature in MXene-based van der Waals heterostructures

Tuning the metal–semiconductor contact nature in MXene-based van der Waals heterostructures

First-principles study on switching performance and spin filtering efficiency of dimethyldihydropyrene/cyclophanediene single-molecule devices with zigzag graphene nanoribbon electrodes

Edge state regulation and interfacial design on spin transport properties of VC2-based nanoscale devices

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Edge state regulation and interfacial design on spin transport properties of VC₂-based nanoscale devices