Effect of Hetero-atoms on the Electron Transport Behavior in Conjugated Fused Heterocycles

doi:10.7503/cjcu20170488

Abstract

Abstract:

A series of poly heterocyclic compounds were selected as the models, and density functional theory together with non-equilibrium Green’s function method was used to investigate the transport behavior modulated by the doping and linkage position. The results demonstrated that the difference in the transport behavior is originated from the electron transfer pathway and the quantum interference. In particular, the linkage position on the molecule dominates the main pathway of electron transfer, and the introduction of hetero-atoms establishes extra channels, improving the molecular conductivity. The α-connection in the system provides efficient electron transfer pathway, therefore, the hetero-atoms play only a minor role. On the contrary, no efficient pathway exists in the system with the β-connection, therefore, the hetero-atoms make contribution to the electron transport through quantum interference effect.

Key words: Conjugated fused heterocycle, Hetero-atom, Electron transfer, Electron transfer pathway, Quantum interference

CLC Number:

O641

TrendMD:

CHENG Na, HE Yuanyuan, ZHAO Jianwei. Effect of Hetero-atoms on the Electron Transport Behavior in Conjugated Fused Heterocycles[J]. Chem. J. Chinese Universities, 2018, 39(2): 277.

Figures/Tables 5

Fig.1 Molecular structures of Th4, Ox4 and Py4(A) and schematic representation(B) of the molecular junction

Fig.2 Plots of I-V curves of C-type tetramer(A), T-type tetramer(B), Py4-C-empty(C) and T-type-empty-4(D)

Fig.3 Molecular frontier orbital energies and the HOMO and LUMO spatial distribution of C-Type(A) and T-Type(B) model molecules at zero bias

Fig.4 DDOS spectra(A1, A2) and transmission spectra(B1, B2) of Th4, Ox4, Py4 models at the bias of 0 V…… (A1, B1) C-Type; (A2, B2) T-type.

Fig.5 Electron transport pathways at the Fermi level for Th4-C, Ox4-C, Py4-C, Th4-T, Ox4-T and Py4-T models at zero bias

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