Huisman Karssien Hero, Thijssen Joseph Marie
Kavli Institute of Nanoscience, Delft University of Technology, 2628 CJ Delft, The Netherlands.
J Phys Chem C Nanomater Interfaces. 2021 Oct 28;125(42):23364-23369. doi: 10.1021/acs.jpcc.1c06193. Epub 2021 Oct 18.
One of the manifestations of chirality-induced spin selectivity is the magnetoresistance (MR) in two-terminal transport measurements on molecular junctions. This paper investigates the effect of spin-orbit coupling in the leads on the polarization of the transmission. A helicene molecule between two gold contacts is studied using a tight binding model. To study the occurrence of MR, which is prohibited in coherent transport, as a consequence of the Büttiker reciprocity, we add Büttiker probes to the system in order to incorporate inelastic scattering effects. We show that for a strict two-terminal system without inelastic scattering, the MR is strictly zero in the linear and nonlinear regimes. We show that for a two-terminal system with inelastic scattering, a nonzero MR does appear in the nonlinear regime, reaching values of the order of 0.1%. Our calculations show that for a two-terminal system respecting time-reversal symmetry and charge conservation, a nonzero MR can only be obtained through inelastic scattering. However, spin-orbit coupling in the leads in combination with inelastic scattering modeled with the Büttiker probe method cannot explain the magnitude of the MR measured in experiments.
手性诱导自旋选择性的表现之一是在分子结的双端输运测量中的磁电阻（MR）。本文研究了引线中的自旋轨道耦合对传输极化的影响。使用紧束缚模型研究了两个金接触之间的螺旋烯分子。为了研究由于布蒂克尔互易性而在相干输运中被禁止的MR的出现，我们在系统中添加了布蒂克尔探针以纳入非弹性散射效应。我们表明，对于没有非弹性散射的严格双端系统，在线性和非线性区域中MR严格为零。我们表明，对于具有非弹性散射的双端系统，在非线性区域中确实会出现非零的MR，达到约0.1%的值。我们的计算表明，对于一个尊重时间反演对称性和电荷守恒的双端系统，只有通过非弹性散射才能获得非零的MR。然而，引线中的自旋轨道耦合与用布蒂克尔探针方法建模的非弹性散射相结合，无法解释实验中测量的MR的大小。
