Effect of binding group on hybridization across the silicon/aromatic-monolayer interface

We report a combined ultraviolet photoelectron spectroscopy and density functional theory study of the electronic structure of aromatic self-assembled monolayers covalently bound to Si, using several different aromatic groups and binding groups

Tal Toledano

2015

Scholarcy highlights

  • We report a combined ultraviolet photoelectron spectroscopy and density functional theory study of the electronic structure of aromatic self-assembled monolayers covalently bound to Si, using several different aromatic groups and binding groups
  • We obtain excellent agreement between theory and experiment, which allows for a detailed interpretation of the experimental results
  • Our analysis reveals a significant effect of the binding group on state hybridization at the organic/inorganic interface
  • It highlights that lone-pair electrons in the binding atom facilitate hybridization between the aromatic system and the Si substrate, resulting in a significant induced density of interface states. These interface states are manifested as a broadened HOMO peak in the experimental UPS data and are clearly observed in a theoretical spatially-resolved density of states map
  • This provides means to control the degree of coupling between substrate and molecule, which may prove useful in the design of transport across organic/inorganic interfaces

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