Resonant Charge Transport Assisted by the Molecular Vibration in Single-Molecule Junction from Time-Domain ab initio Nonadiabatic Molecular Dynamics Simulations  

作　　者：田韫哲 郑奇靖 赵瑾 Yunzhe Tian;Qijing Zheng;Jin Zhao(Department of Physics and ICQD/Hefei National Research Center for Physical Sciences at the Microscale,University of Science and Technology of China,Hefei 230026,China;Department of Physics and Astronomy,University of Pittsburgh,Pittsburgh,Pennsylvania 15260,USA)

机构地区：[1]Department of Physics and ICQD/Hefei National Research Center for Physical Sciences at the Microscale,University of Science and Technology of China,Hefei 230026,China [2]Department of Physics and Astronomy,University of Pittsburgh,Pittsburgh,Pennsylvania 15260,USA

出　　处：《Chinese Physics Letters》2023年第12期92-97,共6页中国物理快报（英文版）

基　　金：the support of the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB0450101);the National Key R&D Program of China (Grant No. 2017YFA0204904);the National Natural Science Foundation of China (Grant Nos. 11974322 and 12125408);the Informatization Plan of Chinese Academy of Sciences (Grant No. CAS-WX2021SF-0105);the National Natural Science Foundation of China (Grant No. 12174363);support from the National Science Foundation (Grant No. CHE-2102601)。

摘　　要：Using ab initio nonadiabatic molecular dynamics simulation, we study the time-dependent charge transport dynamics in a single-molecule junction formed by gold(Au) electrodes and a single benzene-1,4-dithiol(BDT)molecule. Two different types of charge transport channels are found in the simulation. One is the routine nonresonant charge transfer path, which occurs in several picoseconds. The other is activated when the electronic state of the electrodes and that of the molecule get close in energy, which is referred to as the resonant charge transport. More strikingly, the resonant charge transfer occurs in an ultrafast manner within 100 fs, which notably increases the conductance of the device. Further analysis shows that the resonant charge transport is directly assisted by the B_(2) and A1 molecular vibration modes. Our study provides atomic insights into the time-dependent charge transport dynamics in single-molecule junctions, which is important for designing highly efficient single-molecule devices.

关 键 词：charge RESONANT Molecular 

分 类 号：O561[理学—原子与分子物理]