RT Journal Article
T1 Hybrid Steroid‐[60]Fullerene as n‐Type Material for Organic Photovoltaics
A1 Lemos García, Reinier
A1 Perez Badell, Yoana
A1 Ortiz, Orlando
A1 Almagro, Luis
A1 Rodríguez Cabrera, Hortensia
A1 Herranz Astudillo, María Ángeles
A1 Margarita Suarez Navarro, Margarita
A1 Martín León, Nazario
AB Fullerene derivatives have been used as electron acceptor and transport materials in organic photovoltaics as well as in perovskite solar cells. Among them, [6,6]-phenyl-C61-butyric acid methyl ester (PC61BM) has been one of the most widely used, in combination with poly-3-hexylthiophene (P3HT) as an electron donor semiconducting polymer, for the fabrication of organic bulk heterojunction solar cells (BHJ-OSC). In this work, a steroid-fullerene hybrid was synthesized through the Bingel–Hirsch reaction to compare its properties with PC61BM as the reference structure. Different spectroscopic techniques were employed to characterize the new fullerene derivative, namely 1D and 2D nuclear magnetic resonance (NMR), Fourier Transform Infrared Spectroscopy (FTIR), and high-resolution mass spectrometry (HRMS). In addition, thermogravimetric analysis (TGA), and cyclic voltammetry were also performed. The characterization was completed by transmission electron microscopy (TEM), which explore the hybrid‘s morphology, where the presence of the steroid moiety increases the solubility of the fullerene material. DFT/PBE−D3(BJ)/6-311G(d,p) calculations for both the steroid-fullerene hybrid and PC61BM allowed to obtain geometry optimizations and electronic structure data. A comparative study to analyze the nature of the electronic properties of the synthesized steroid-[60]fullerene hybrid and PC61BM with an oligomer of ten thiophene units, used in the active layer of organic solar cells, was carried out. Electron density maps using the [CIS|CNDOL/21] approach illustrate the photoexcitation of the donor followed by an electron-charge transfer to the acceptor fullerene.
PB Wiley
SN 1434-193X
YR 2023
FD 2023-12-14
LK https://hdl.handle.net/20.500.14352/106724
UL https://hdl.handle.net/20.500.14352/106724
LA eng
NO R. Lemos, Y. Perez-Badell, O. Ortiz, L. Almagro, H. Rodríguez, M. Á. Herranz, M. Suarez, N. Martín, Hybrid Steroid‐[60]Fullerene as n‐Type Material for Organic Photovoltaics, Eur. J. Org. Chem. 2024, 27, e202300863. https://doi.org/10.1002/ejoc.202300863
NO Ministerio de Ciencia e Innovación (España)
DS Docta Complutense
RD 9 ago 2024