MPPA分子电荷输运性质的第一性原理研究

First Principle Study of Charge Transport in MPPA

以苯基乙炔化合物——MPPA分子为研究对象,利用第一性原理计算方法和非平衡格林函数理论,研究了其在一定偏压下的电输运性质.计算结果表明,以MPPA构建的分子器件呈现明显的整流现象,并且在较高的偏压下,出现负微分电阻效应.

Based on NGFT and DFT,we have performed first principle calculations on charge transport in a molecular device Au-MPPA-Au.The results suggest a obvious rectification effect in the system.On the other hand,when the bias is higher 2V,the Negative differential resistance（NDR） effect is also observed.