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 journalArticle

4 Citations (Scopus)

Abstract

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
Volume6
Issue number1
Early online date2 Oct 2018
DOIs
Publication statusPublished - 1 Jan 2019

ASJC Scopus subject areas

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

Cite this

Li, J., Duchemin, I., Roscioni, O. M., Friederich, P., Anderson, M., Da Como, E., ... D'Avino, G. (2019). Host dependence of the electron affinity of molecular dopants. Materials Horizons, 6(1), 107-114. https://doi.org/10.1039/c8mh00921j

Host dependence of the electron affinity of molecular dopants. / Li, Jing; Duchemin, Ivan; Roscioni, Otello Maria; Friederich, Pascal; Anderson, Marie; Da Como, Enrico; Kociok-Köhn, Gabriele; Wenzel, Wolfgang; Zannoni, Claudio; Beljonne, David; Blase, Xavier; D'Avino, Gabriele.

In: Materials Horizons, Vol. 6, No. 1, 01.01.2019, p. 107-114.

Research output: Contribution to journalArticle

Li, J, Duchemin, I, Roscioni, OM, Friederich, P, Anderson, M, Da Como, E, Kociok-Köhn, G, Wenzel, W, Zannoni, C, Beljonne, D, Blase, X & D'Avino, G 2019, 'Host dependence of the electron affinity of molecular dopants', Materials Horizons, vol. 6, no. 1, pp. 107-114. https://doi.org/10.1039/c8mh00921j
Li J, Duchemin I, Roscioni OM, Friederich P, Anderson M, Da Como E et al. Host dependence of the electron affinity of molecular dopants. Materials Horizons. 2019 Jan 1;6(1):107-114. https://doi.org/10.1039/c8mh00921j
Li, Jing ; Duchemin, Ivan ; Roscioni, Otello Maria ; Friederich, Pascal ; Anderson, Marie ; Da Como, Enrico ; Kociok-Köhn, Gabriele ; Wenzel, Wolfgang ; Zannoni, Claudio ; Beljonne, David ; Blase, Xavier ; D'Avino, Gabriele. / Host dependence of the electron affinity of molecular dopants. In: Materials Horizons. 2019 ; Vol. 6, No. 1. pp. 107-114.
@article{4c8da066bb134abc828988888bccce8c,
title = "Host dependence of the electron affinity of molecular dopants",
abstract = "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.",
author = "Jing Li and Ivan Duchemin and Roscioni, {Otello Maria} and Pascal Friederich and Marie Anderson and {Da Como}, Enrico and Gabriele Kociok-K{\"o}hn and Wolfgang Wenzel and Claudio Zannoni and David Beljonne and Xavier Blase and Gabriele D'Avino",
year = "2019",
month = "1",
day = "1",
doi = "10.1039/c8mh00921j",
language = "English",
volume = "6",
pages = "107--114",
journal = "Materials Horizons",
issn = "2051-6347",
publisher = "Royal Society of Chemistry",
number = "1",

}

TY - JOUR

T1 - Host dependence of the electron affinity of molecular dopants

AU - Li, Jing

AU - Duchemin, Ivan

AU - Roscioni, Otello Maria

AU - Friederich, Pascal

AU - Anderson, Marie

AU - Da Como, Enrico

AU - Kociok-Köhn, Gabriele

AU - Wenzel, Wolfgang

AU - Zannoni, Claudio

AU - Beljonne, David

AU - Blase, Xavier

AU - D'Avino, Gabriele

PY - 2019/1/1

Y1 - 2019/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85059812158&partnerID=8YFLogxK

U2 - 10.1039/c8mh00921j

DO - 10.1039/c8mh00921j

M3 - Article

VL - 6

SP - 107

EP - 114

JO - Materials Horizons

JF - Materials Horizons

SN - 2051-6347

IS - 1

ER -