King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Division (PSE), Thuwal, 23955-6900, Saudi Arabia.
Sci Rep. 2017 Aug 4;7(1):7324. doi: 10.1038/s41598-017-07733-4.
Employing self-interaction corrected density functional theory combined with the non-equilibrium Green's function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications.
采用自相互作用修正密度泛函理论结合非平衡格林函数方法，我们研究了具有不同数量的苯基（供体）和嘧啶基（受体）环的分子的量子输运，以评估分子组成对输运性质的影响。与最近关于分子结整流行为的实验结果非常吻合，这表明通过调整分子规格进行量子输运模拟有潜力设计高性能结。
