Dresden 2017 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 46: Electronic Structure of Surfaces: Spectroscopy, Surface States
O 46.24: Poster
Dienstag, 21. März 2017, 18:30–20:30, P1A
Self-assembled monolayers on NiO thin films: a first-principles study — •Shuangying Ma1,2, Wenlan Liu1,2, 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
The study of the organic solar cells (OSC)[1]has received increasing attention due to its low cost and compatibility with the present well developed technologies[2]. NiO is good anode interlayer candidate owing to its wide band gap and p-type character[3]. By forming self assembled monolayers of certain organic molecules, e.g. 4-cyano-phenyl phosphonic acid (CYNOPPA) on the NiO surface, can further modify the energy-level alignment between the semiconducting organic/inorganic interfaces, which is critical for efficient charge separation and significantly affects the open-circuit voltage as well[4].
In the present study, first-principles calculations are performed for different neat and SAMs modified hydroxylated and reconstructed NiO(111) surfaces. The related electronic and optoelectronic properties, e.g. band gaps, density of states, work functions, XPS and IR spectrums are compared with each other and with the experimental results. The corresponding dehydration mechanism between the CYNOPPA and NiO(111) hydroxylated surface is also studied with ab initio molecular dynamics.
[1] Nat. Photon., 3 (2009), 649; [2] Chem. Mater., 23 (2011) 2218; [3] Phys. Rev. B, 75 (2007), 241203; [4] Adv. Mater., 21 (2009), 1450