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First-Principles Study of a Novel Molecular Rectifier

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2 Author(s)
Mahmoud, A. ; Dept. of Electr. Eng. & Inf. Technol., Tech. Univ. Munchen, Munich, Germany ; Lugli, P.

Designing molecular structures to meet certain behavior has become an important step in the field of molecular electronics. Interestingly, linker groups between molecules and electrodes show a critical role in the characteristic of the molecular devices. In this theoretical paper, a molecular rectifier that offers rectification ratio of more than three orders of magnitude, while preserving high on-current, is designed. In addition, a thorough investigation and explanation for the quantum transport through the device is provided. The characterization developed in this paper establishes a tight relation between the transmission spectra and electrostatic potential profile of the molecular device on the one hand, and the understanding/prediction of the rectification behavior on the other hand.

Published in:

Nanotechnology, IEEE Transactions on  (Volume:12 ,  Issue: 5 )

Date of Publication:

Sept. 2013

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