AI Article Synopsis

  • - Self-assembled monolayers (SAMs) of dipolar phosphonic acids enhance the performance of optoelectronic devices like organic light-emitting diodes and solar cells by improving current density and photovoltaic efficiency.
  • - The orientation and molecular structure of these SAMs influence key interface properties such as work function and wettability, with findings indicating a consistent tilt angle of 12-16° for the phenyl ring in relation to the surface.
  • - By using advanced spectroscopy techniques and density functional theory (DFT), the study validates the molecular orientation of phosphonic acids on indium zinc oxide and clarifies the vibrational mode assignments, advancing the understanding of SAMs in technology.

Article Abstract

Self-assembled monolayers (SAMs) of dipolar phosphonic acids can tailor the interface between organic semiconductors and transparent conductive oxides. When used in optoelectronic devices such as organic light emitting diodes and solar cells, these SAMs can increase current density and photovoltaic performance. The molecular ordering and conformation adopted by the SAMs determine properties such as work function and wettability at these critical interfaces. We combine angle-dependent near-edge X-ray absorption fine structure (NEXAFS) spectroscopy and polarization modulation infrared reflection absorption spectroscopy (PM-IRRAS) to determine the molecular orientations of a model phenylphosphonic acid on indium zinc oxide, and correlate the resulting values with density functional theory (DFT). We find that the SAMs are surprisingly well-oriented, with the phenyl ring adopting a well-defined tilt angle of 12-16° from the surface normal. We find quantitative agreement between the two experimental techniques and density functional theory calculations. These results not only provide a detailed picture of the molecular structure of a technologically important class of SAMs, but also resolve a long-standing ambiguity regarding the vibrational-mode assignments for phosphonic acids on oxide surfaces, thus improving the utility of PM-IRRAS for future studies.

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http://dx.doi.org/10.1021/la304594tDOI Listing

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