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First-principles Study of Electron Transport Through Oligoacenes
Zhen Pan,Qun-xiang Li *,Qin-wei Shi,Xiao-ping Wang
Author NameAffiliationE-mail
Zhen Pan Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China  
Qun-xiang Li * Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China liqun@ustc.edu.cn 
Qin-wei Shi Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China  
Xiao-ping Wang Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China  
Abstract:
The electronic transport properties of oligoacenes sandwiched between two Au(111) surfaces with serial and parrallel configurations were investigeted by using a fully self-consistent nonequilibrium Green's function method combined with density functional calculations. This theoretical results show that the conductivity of oligoacenes with both sandwiched configurations at low bias voltage is mainly determined by the tail of the transmission peak from the perturbed highest occupied molecular orbital. When the molecular length increases, the zero-bias voltage conductance G(0) of oligoacenes with serial configuration neither follows Magoga's exponential law nor displays the even-odd oscillation effect, while the G(0) of the oligoacenes sandwiched with parallel configuration monotonically increases. The reduction of energy gaps, the alignment of the Fermi level, and the spatial distribution of the perturbed molecular orbitals are used to self-consistently explore the transport mechanism through oligoacenes.
Key words:  Transport property, Oligoacene, Zero-bias voltage conductance, Firstprinciples calculation
FundProject:
First-principles Study of Electron Transport Through Oligoacenes
潘振,李群祥 *,石勤伟,王晓平
摘要:
利用非平衡格林函数和电子密度泛函理论研究了多并苯分子结(多并苯分子末端通过硫原子以串联和并联方式连接在两个Au(111)表面之间)的电子输运特性.在小偏压下,多并苯分子结的电子输运性能主要取决于来自最高占据分子轨道的透射输运峰的尾部在费米能级附近的贡献.随着多并苯分子中苯环个数的增加,串联型多并苯分子的零偏压电导值先减少后变大,它既不遵循指数衰减规律,也没有表现出振荡现象,而并联型分子结的零偏压电导值随苯环个数的增加而单调增加.理论计算结果表明,分子轨道空间分布图、能隙变化以及费米能级所处位置可以用来阐明多并苯分子结的电子输运机
关键词:  电子输运,多并苯,零偏压电导,第一性原理
DOI:10.1088/1674-0068/22/01/7-12
分类号: