College of Physical Science and Technology, Lingnan Normal University, 524048 Zhanjiang, China.
School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074, China.
Phys Chem Chem Phys. 2023 Mar 8;25(10):7354-7365. doi: 10.1039/d2cp05926f.
Carbon-based magnetic molecular junctions are promising candidates for nanoscale spintronic applications because they are atomically thin and possess high stability and peculiar magnetism. Herein, based on first-principles and non-equilibrium Green's function, we designed a carbon-based molecular spintronic device composed of carbon atomic chains, zigzag-edged graphene nanoribbon (ZGNR), and a perylene molecule. Our results show that the device exhibits integrated spintronic and spin caloritronic functionalities, such as the bias-voltage driven spin filtering effect, negative differential resistance effect and giant magnetoresistance, temperature-gradient driven spin Seebeck effect, thermal spin filtering effect, high thermal magnetoresistance, and thermal colossal giant magnetoresistance. Furthermore, considering the phonon vibration effect, the spin and charge thermoelectric figure of merits ( and ) can be enhanced and the peak of is much larger than that of , indicating the excellent thermospin performance. The asymmetrical contact configuration between the carbon atomic chain and perylene/ZGNR inhibits the phonon thermal conductivity significantly, leading to the optimal and of 2.4 and 0.5 at 300 K, respectively. These results suggest multifunctional spintronic and spin caloritronic applications for the perylene-based molecular device.
基于第一性原理和非平衡格林函数方法，我们设计了一种由碳链、锯齿型边缘石墨烯纳米带（ZGNR）和苝分子组成的碳基分子自旋电子器件。我们的结果表明，该器件表现出集成的自旋电子学和自旋热电子学功能，如偏压驱动的自旋过滤效应、负微分电阻效应和巨磁电阻、温度梯度驱动的自旋塞贝克效应、热自旋过滤效应、高热磁电阻和热庞磁电阻。此外，考虑到声子振动效应，自旋和电荷热电优值（和）可以得到增强，并且的峰值远大于的峰值，表明其具有优异的热自旋性能。碳链和苝/ZGNR 之间不对称的接触结构显著抑制了声子热导率，导致在 300 K 时分别达到 2.4 和 0.5 的最佳和。这些结果表明，基于苝的分子器件具有多功能的自旋电子学和自旋热电子学应用。
