Host dependence of the electron affinity of molecular dopants

Jing Li, Ivan Duchemin, Otello Maria Roscioni, Pascal Friederich, Marie Anderson, Enrico Da Como, Gabriele Kociok-Köhn, Wolfgang Wenzel, Claudio Zannoni, David Beljonne, Xavier Blase, Gabriele D'Avino

Research output: Contribution to journalArticlepeer-review

65 Citations (SciVal)


Charge carriers energetics is key in electron transfer processes such as those that enable the electrical doping of organic semiconductors. In this study, we take advantage of the quantitative accuracy of embedded GW calculations to perform a series of virtual experiments that allow measuring the electron affinity of p-type dopants in different host solids. Our calculations show that the energy levels of a molecular impurity strongly depend on the host environment as a result of electrostatic intermolecular interactions. In particular, the electron affinity of a dopant impurity in a given semiconductor is found to be up to 1 eV lower than that of the pure dopant crystal. This result questions the pertinence of the electron affinity measured for pure dopants in order to predict doping efficiency in a specific host. The role of the Coulomb electron-hole interaction for the dopant-to-semiconductor charge transfer and for the release of doping-induced charges is discussed.

Original languageEnglish
Pages (from-to)107-114
Number of pages8
JournalMaterials Horizons
Issue number1
Early online date2 Oct 2018
Publication statusPublished - 1 Jan 2019

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanics of Materials
  • Process Chemistry and Technology
  • Electrical and Electronic Engineering


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