Shenzhen Key Laboratory of Advanced Thin Films and Applications, College of Physics and Energy, College of Electronic Science and Technology, Shenzhen University, Shenzhen, 518060, China.
Phys Chem Chem Phys. 2018 Jun 13;20(23):15736-15745. doi: 10.1039/c8cp02322k.
The experimental synthesis and characterization of enigmatic triangulene were reported for the first time recently. Based on this enigmatic molecule, we proposed a triangulene-based molecular junction and presented first principles calculations to investigate the electron and phonon thermoelectric transport properties. Numerical results show that the spin polarized electric transport properties of the triangulene-based molecular junction can be adjusted effectively by bias voltage and gate voltage. Through varying the gate voltage applied on the triangulene molecule, the system can exhibit a perfect spin filter effect. When a temperature gradient is applied between the two leads, spin up current and spin down current flow along opposite directions in the system simultaneously. Thus pure spin current can be obtained on a large scale by changing the temperature, temperature gradient, and gate voltage. When the phonon vibration effect is considered in thermal transport, the figure of merit is suppressed distinctively especially when the temperature is within the 10 K < T < 100 K range. More importantly, a large spin figure of merit can be achieved accompanied by a small charge figure of merit by adjusting the temperature, gate voltage and chemical potential in a wide range, which indicates a favorable application prospect of the triangulene-based molecular junction as a spin calorigenic device.
最近首次报道了神秘三角烯的实验合成与特性。基于这种神秘分子，我们提出了一种三角烯基分子结，并进行了第一性原理计算来研究电子和声子热电器件的输运性质。数值结果表明，通过偏置电压和栅极电压可以有效地调节三角烯基分子结的自旋极化输运性质。通过改变施加在三角烯分子上的栅极电压，系统可以表现出完美的自旋过滤效应。当在两个电极之间施加温度梯度时，系统中同时沿相反方向流动自旋向上电流和自旋向下电流。因此，通过改变温度、温度梯度和栅极电压，可以在很大范围内获得纯自旋电流。当考虑热输运中的声子振动效应时，特别是在 10 K < T < 100 K 范围内，优值明显降低。更重要的是，通过在宽范围内调整温度、栅极电压和化学势，可以实现大的自旋优值和小的电荷优值，这表明三角烯基分子结作为自旋致热器件具有良好的应用前景。
