By using a combination of density functional theory (DFT) and nonequilibrium Green’s function (NEGF) method, spin-resolved electronic transport behaviors of the device made of 1,4,5,8-naphthalenetetracarboxylic diimide (NTCDI) connected to two semi−infinite zigzag edged graphene nanoribbon (ZGNR) electrodes was analyzed theoretically. The results prove that the device has negative differential resistance (NDR) effect and perfect spin filtering effect under parallel (P) and anti-parallel (AP) structures, and there are a large spin rectification and perfect dual-spin filtering effect in AP configuration. Besides, by regulating the relative dihedral angle between the NTCDI molecule and ZGNR electrode planes, an on/off ratio in the magnitude of 10⁵ was also achieved, enabling molecular switching. To further validate these characteristics, we analyzed the band structures, spin-resolved transmission spectra, and molecular orbitals' spatial distribution within the bias window. The proposed configuration with the intriguing properties enables its potential application in multi-functional nanoelectronic devices.

通过结合使用密度泛函理论（DFT）和非平衡格林函数（NEGF）方法，由1,4,5,8-萘四甲酸二酰亚胺（NTCDI）与两个半无限大分子连接的器件的自旋分辨电子输运行为从理论上分析了锯齿形的石墨烯纳米带（ZGNR）电极。结果表明，该器件在并联（P）和反并联（AP）结构下具有负差分电阻（NDR）效应和完美的自旋滤波效果，并且在AP配置中具有大的自旋整流和完美的双自旋滤波效果。此外，通过调节NTCDI分子和ZGNR电极平面之间的相对二面角，开/关比为10 ⁵还实现了分子切换。为了进一步验证这些特性，我们分析了带隙结构，自旋分辨透射光谱以及偏置窗口内分子轨道的空间分布。所提出的具有吸引人的特性的配置使其在多功能纳米电子器件中的潜在应用成为可能。