Dresden 2017 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 46: Electronic Structure of Surfaces: Spectroscopy, Surface States
O 46.23: Poster
Dienstag, 21. März 2017, 18:30–20:30, P1A
Local effects of self-assembled monolayers on NiO thin films — •Wenlan Liu1,2, Shuangying Ma1,2, Sabina Hillebrandt2, Florian Ullrich2, Sebastian Hietzschold2, and Andreas Köhn1,2 — 1Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart — 2InnovationLab GmbH, Speyerer Straße 4, D-69115 Heidelberg
Due to the large band gap and the p-type character, NiO has been used as hole transmission and electron blocking layers in enhancing bulk heterojunction (BHJ) organic photovoltaic (OPV) cell performance. The performance of electronic devices can be further improved by applying self-assembled monolayer (SAM) on the NiO surface, such that one can easily tune the work function of the surface, and achieve other functions e.g. passivation and better wettability.[1]
As this work is closely cooperated with experiments based on solution-processed NiO thin films, we consider not only the idea NiO(111) surface, but also different variation of non-idea surfaces either with surface reconstruction or defect in buffer. Such local effects are taken care of by the periodic electrostatic embedded cluster model (PEECM).[2] The energetically stable conformations of the SAMs on NiO(111) surfaces have been examined. The corresponding properties have been calculated and compared carefully with the experimental results.
[1] S. A. DiBenedetto et al., Adv. Mater., 21 (2009), 1407
[2] M. Sierka et al., J. Chem. Phys., 120 (2009), 174710