Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV18)
Publication date: 21st February 2018
Inexpensive, unobtrusive, and safe renewable energy sources are nowadays increasing in importance. Diamond nanoparticles (NDs) represent a novel carbon nanomaterial possessing numerous beneficial properties and a wide range of applications. However, their potential in photovoltaics, supported, e.g. by measured transfer of photo-generated charge between bulk diamond and polypyrrole (PPy) [1], remains mostly unexplored. This study summarizes interactions of PPy with H- [2], O- [3], OH-, COOH- and anhydride-terminated NDs including also a surface amorphous layer. The density functional theory is used to obtain the ground states of the hybrid systems. Different physisorbed and chemisorbed (1-bond and 2-bond contacts) positions of PPy on NDs are considered. Binding energies reveal energetic preferences of physisorbed structures on NDs terminated with O-containing groups owing to an establishment of H-bonds between PPy and the surface O atoms. Relatively high charge transfer between PPy and ND, up to 0.36 e- from PPy to ND for 1-bond contact of PPy on 2 × 1 (111) anhydride-terminated ND, is calculated for most of the structures. Moreover, for a vast number of the O-, COOH- and anhydride-terminated surfaces, we observe spatially separated HOMO and LUMO between PPy and ND. Under the illumination, the HOMO-LUMO spatial separation can promote dissociation of excitons and thereby lead to a generation of free charge carriers. However, for the H- and OH-terminated NDs, regardless whether an amorphous surface layer is present or not, mostly, we do not observe the phenomenon.
References:
[1] B. Rezek, J. Cermak, A. Kromka, M. Ledinsky, and J. Kocka, Diam. Relat. Mater. 18, 249 (2009).
[2] P. Matunova, V. Jirasek, B. Rezek, Phys. Status Solidi A 213, 2672 (2016).
[3] P. Matunova, V. Jirasek, and B. Rezek, Proc. 8th Int. Conf. Nanocon 15 (2017).
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