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Quantum-Chemical Insights into the Prediction of Charge Transport Parameters for an Enhanced Electron Mobility Copolymer


The synthesis of high-performance n-type polymers - electron transport (ET) materials - is paving the way for the development of innovative all-organic photovoltaic (OPV) cells, n-channel organic field-effect transistors (OFETs), and organic complementary logic circuits, which require both p- and n-type components. We recently investigated the charge transport processes in a high-mobility n-channel organic field-effect transistors (OFETs) based on poly{[N,N̕-bis(2-octyldodecyl)-naphthalene-1,4,5,8-bis(dicarboximide)-2,6-diyl]-alt-5,5̕-(2,2̕-bithiophene)} (P(NDI2ODT2). For this study a theoretical modeling by density functional theory (DFT) and time dependent (TD)-DFT, has been applied. The study focuses on the main parameters involved in the charge transfer processes, such as the reorganization energy and the charge transfer integrals. Both hole and electron charge transfer properties have been worked out. Our theoretical investigation fully support the parallel experimental study (e.g. variable-temperature electrical measurements and charge-modulation spectroscopy), thus revealing an unusually uniform energetic landscape of sites for charge-carrier transport along the channel of the transistor and the importance of the reorganization energy in determining the activation energy for the electron carrier mobility.

Related IIT publications

  • D. Fazzi, M. Caironi, C. Castiglioni, "Quantum-Chemical Insights into the Prediction of Charge Transport Parameters for a Naphthalenetetracarboxydiimide-Based Copolymer with Enhanced Electron Mobility", Journal of the American Chemical Society, 133, 19056 - 59 (2011) DOI: 10.1021/ja208824d
  • M. Caironi, M. Bird, D. Fazzi, Z. Chen, R. Di Pietro, C. Newman, A. Facchetti, H. Sirringhaus, "Very Low Degree of Energetic Disorder as the Origin of High Mobility in an n-channel Polymer Semiconductor", Advanced Functional Materials, 21, 3371 – 81 (2011) DOI: 10.1002/adfm.201100592
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