Investigation of SERS and Electron Transport Properties of Oligomer Phenylacetyne-3 Trapped in Gold Junctions

Nanomaterials

Ziyu Liu¹  Wei Hu¹  Tingting Hu¹  Muwafag Osman Adam Balila¹  Yujin Zhang²  Jihui Zhang³ 

[1] School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China;School of Electronic and Information Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China;School of Materials Science and Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250353, China;

关键词: molecular junction;    SERS;    electron transport;   

DOI  :  10.3390/nano12030571

来源: DOAJ

【 摘 要 】

Molecular junctions hold great potential for future microelectronics and attract people’s attention. Here, we used density functional theory calculations (DFT) to investigate the surface-enhanced Raman spectroscopy (SERS) and electron transport properties of fully π-conjugated oligomers (phenylacetylene)-3 (OPE-3) trapped in gold junctions. The effects of charge injection, an applied electric field, and molecular deformation are considered. We found that a new Raman peak located at around 1400 cm⁻¹ appears after the injection of a charge, which agrees well with the experiment. The external electric field and configurational deformation hardly affect the Raman spectra, indicating that the electronic rather than the geometrical structure determines the Raman response. Nonequilibrium Green’s function (NEGF) calculations show that both the rotation of the benzene groups and an increased electrode distance largely reduced the conductivity of the studied molecular junctions. The present investigations provide valuable information on the effect of charging, electric field, and deformation on the SERS and conductivity of molecular junctions, helping the development of molecular devices.

【 授权许可】

Unknown