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Structure and Conformation of a Crystalline P3HT Film Adsorbed on an Alkanethiol Self‐Assembled Monolayer Deposited on Gold
Author(s) -
Skountzos Emmanuel N.,
Wrochem Florian,
Mavrantzas Vlasis G.
Publication year - 2020
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.202070005
Subject(s) - monolayer , materials science , substrate (aquarium) , self assembled monolayer , density functional theory , self assembly , thin film , organic electronics , nanotechnology , chemical physics , adsorption , chemistry , transistor , computational chemistry , oceanography , physics , quantum mechanics , voltage , geology
Front Cover : Thin films composed of poly(3 hexylthiophene) (P3HT) stacks deposited on a gold (Au) substrate covered by a self assembled monolayer (SAM) have been thoroughly investigated by combining density functional theory (DFT) calculations with detailed all‐atom molecular dynamics (MD) simulations. These films are used extensively nowadays as important structural components of devices for use in organic light emitting diodes, organic photovoltaic cells and organic field effect transistors. The work opens up the way to computing from first principles the energy level alignment and charge injection at the metal/organic interface. Further information can be found by Emmanuel N. Skountzos, Florian von Wrochem, and Vlasis G. Mavrantzas in article 2000010.