Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan.
J Chem Phys. 2011 Apr 14;134(14):144113. doi: 10.1063/1.3571475.
We use density functional theory based nonequilibrium Green's function to self-consistently study the current through the 1,4-benzenedithiol (BDT). The elastic and inelastic tunneling properties through this Au-BDT-Au molecular junction are simulated, respectively. For the elastic tunneling case, it is found that the current through the tilted molecule can be modulated effectively by the external gate field, which is perpendicular to the phenyl ring. The gate voltage amplification comes from the modulation of the interaction between the electrodes and the molecules in the junctions. For the inelastic case, the electron tunneling scattered by the molecular vibrational modes is considered within the self-consistent Born approximation scheme, and the inelastic electron tunneling spectrum is calculated.
我们使用基于密度泛函理论的非平衡格林函数自洽地研究通过 1,4-苯二硫醇（BDT）的电流。分别模拟了通过这个 Au-BDT-Au 分子结的弹性和非弹性隧道性质。对于弹性隧道情况，发现通过倾斜分子的电流可以通过垂直于苯基环的外部栅极场有效地调制。栅极电压放大来自于电极和结中分子之间相互作用的调制。对于非弹性情况，在自洽 Born 近似方案中考虑了由分子振动模式引起的电子隧道散射，并计算了非弹性电子隧道谱。
