By using density functional theory in combination with nonequilibrium Green's functions method, we design a molecular rectifier base on acene molecule, which is connected by the zigzag and armchair graphene nanoribbons (GNRs). The spin dependent electron transport studies show that the Large Rectification Ratios (10⁴) and High-efficiency spin-filtering (100%) can be observed at low bias voltages. To further modulate the transport properties, we doped the device with N-pair in the different positions of acene molecule, and found that the rectification ratios are strongly dependent on the doping position. Interestingly, the perfect spin-filtering is still maintained in the doped devices. Our simulations suggest that the 4-acene supramolecular can be formed a promising nanoscale device.

结合密度泛函理论和非平衡格林函数方法，设计了一种基于并苯分子和曲折石墨烯纳米带（GNR）连接的并苯分子分子整流器。自旋依赖性电子传输研究表明，在低偏置电压下可以观察到大的整流比（10 ⁴）和高效的自旋滤波（100％）。为了进一步调节传输性能，我们在并苯分子的不同位置用N对掺杂了器件，发现整流比在很大程度上取决于掺杂位置。有趣的是，在掺杂的器件中仍保持了理想的自旋滤波。我们的模拟表明，4-并苯超分子可以形成有前途的纳米级器件。