Negative differential resistance of oligo(phenylene ethynylene) self-assembled monolayer systems: The electric-field-induced conformational change mechanism

Hyungjun Kim, Seung Soon Jang, Richard A. Kiehl, William A. Goddard

Research output: Contribution to journalArticle

22 Scopus citations

Abstract

We investigate here a possible mechanism for the room temperature negative differential resistance (NDR) in the Au/AN-OPE/RS/Hg self-assembled monolayer (SAM) system, where AN-OPE = 2′-amino,5′-nitro-oligo(phenylene ethynylene) and RS is a C14 alkyl thiolate. Kiehl and co-workers showed that this molecular system leads to NDR with hysteresis and sweep-rate-dependent position and amplitude in the NDR peak. To investigate a molecular basis for this interesting behavior, we combine first-principles quantum mechanics (QM) and mesoscale lattice Monte Carlo methods to simulate the switching as a function of voltage and voltage rate, leading to results consistent with experimental observations. This simulation shows how the structural changes at the microscopic level lead to the NDR and sweep-rate-dependent macroscopic I-V curve observed experimentally, suggesting a microscopic model that might aid in designing improved NDR systems.

Original languageEnglish (US)
Pages (from-to)3722-3730
Number of pages9
JournalJournal of Physical Chemistry C
Volume115
Issue number9
DOIs
StatePublished - Mar 10 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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