Person:
Segura Castedo, José Luis

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First Name
José Luis
Last Name
Segura Castedo
URI
https://hdl.handle.net/20.500.14352/76122
Affiliation
Universidad Complutense de Madrid
Faculty / Institute
Ciencias Químicas
Department
Química Orgánica
Area
Química Orgánica
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2022 - 20242
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End date: 2024 × Subject: 54 ×

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    High‐Throughput Screening of Low‐Bandgap Organic Semiconductors for Photovoltaic Applications: In the Search of Correlations
    (Solar RRL, 2024) Torimtubun, Abat Amelenan; Alonso‐Navarro, Matías J.; Quesada‐Ramírez, Arianna; Rodríguez‐Martínez, Xabier; Segura Castedo, José Luis; Goñi, Alejandro R.; Campoy‐Quiles, Mariano
    Low‐bandgap nonfullerene acceptors (NFAs) offer a unique potential for photovoltaic (PV) applications, such as transparent PV and agrivoltaics. Evaluating each new PV system to achieve the optimum thickness, microstructure, and device performance is, however, a complex multiparametric challenge with large time and resource requirements. Herein, the PV potential of low‐bandgap donor and NFA materials by combining high‐throughput screening and statistical methods is evaluated. The use of thickness gradients (20–600 nm) facilitates the fabrication of more than 2000 doctor‐bladed devices from 24 different low‐bandgap blend combinations. The corresponding power conversion efficiencies varies significantly, from 0.06% to 10.45% across materials and thicknesses. The self‐consistency of the large dataset allows to perform a parameter sensitivity study as well as parameter correlation analysis. These reveal that the choice of materials and energy alignment‐related features (i.e., electron affinity offset, ionization energy offset, bandgap, and energy loss) has the largest influence on final device performance, while processing conditions appear less important for the final efficiencies. Our study demonstrates that high‐throughput experimentation is a perfect match for correlation analyses in order to gain a statistically meaningful understanding of these systems, potentially accelerating the discovery of new materials.
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    Covalent organic frameworks based on electroactive naphthalenediimide as active electrocatalysts toward oxygen reduction reaction
    (Applied Materials Today, 2022) Martínez-Fernández, Marcos; Martínez-Periñán, Emiliano; Royuela, Sergio; Martínez, José ; Zamora, Felix; Lorenzo, Encarnación; Segura Castedo, José Luis
    Developing organic electrocatalysts toward the oxygen reduction reaction (ORR) that avoid heteroatom doping processes and high-temperature carbonization is of great significance for the maturing of fuel cell applications. Herein, a series of two-dimensional imide-based covalent organic framework (COFs) electrocatalysts toward the ORR is reported. The hydrodynamic electrochemical study reveals that 3.5 electrons are exchanged during the ORR indicating that the process catalyzed by these COFs has a clear preference for the 4-electron reduction pathway. The COFs contain conjugated electroactive napthalenediimide (NDI) moieties that provides the active sites for the electrocatalysis and promotes the formation of COFs with face-to-face π-π stacked structures to provide intrinsic porosity and large surface areas. These COFs can be essentially considered as an organized pattern of active sites embedded in the pore walls of the COF. The choice of suitable comonomers with variable distortions from planarity offers the possibility of obtaining these electroactive COFs with similar redox ability but different degrees of porosity and interlaminar spacing. This work evidences a new insight into developing novel families of electrocatalysts from COFs. Structure and stacking fashion of the COF-systems are investigated on the basis of DFT calculations, as well as the photoabsorption spectra of the representative molecular entities and a proof-of-concept rationalization of the intermediate steps of the ORR mechanism.