Industrial and Manufacturing Engineering, Renewable Energy, Sustainability and the Environment, Electronic, Optical and Magnetic Materials, Colloid and Surface Chemistry
14
Scopus Publications
Scopus Publications
Thermal/Water-Stable CsPbX3@SiOx Core–Shell Quantum Dots for Inkjet Printing and Potential Color Converting Applications Seong Yeon Park, Gayoung Seo, Taeyeon Kim, Carina Pareja‐Rivera, Fabian Pino, YoonGyo Kim, Jorge Simancas, Byeongsung Kim, Ignacio Utreras‐Asenjo, Jhonatan Rodriguez‐Pereira, Hyeonyeong Jo, JaeHong Park, Jin Ho Bang, Sofia Masi, Seog Joon Yoon, Iván Mora‐Seró, Andrés F. Gualdrón‐Reyes Advanced Optical Materials, 2025 Ligand‐mediated surface passivation is widely used to fill defect sites and stabilize perovskite nanoparticles, keeping their photophysical properties unchanged. However, this strategy can promote the growth of agglomerates, quenching the luminescence of nanoparticles. Additionally, the presence of bulky ligands can hinder the interparticle carrier transport, difficulting the fabrication of efficient optoelectronic devices. In this work, the synthesis of SiOx‐covered CsPbX3 PQDs (CsPbX3@SiOx) is performed through a modified ligand‐assisted reprecipitation method (LARP), by adding 3‐aminopropyl‐triethoxysilane (APTES) and oleic acid to the mixture reaction. Here, it is possible to suppress the aggregates formation, achieving water‐stable single core–shell PQDs with a photoluminescence quantum yield of up to 99.4% and facile bandgap modulation by varying the halide content. Accordingly, CsPbX3@SiOx PQDs inks are obtained for preparing inkjet‐printed QR codes and color converters, with stable luminescence up to 1.5 and 9 h of continuous operation at 2.5 V for Cl/Br‐ and Br‐perovskites, respectively. Interestingly, a PL splitting is observed for the Br/I‐perovskite along the time, indicating the emergence of halide migration to generate Br‐ and I‐rich domains, mediating the generation of white color emission. This contribution offers a prominent alternative to producing single PQDs with suitable optical properties and stability for developing promising LED technologies.
Coverage Contact Control of Benzoxazole-Based SAMs to Enhance the Operational Performance of Perovskite Nanocrystal Light–Emitting Diodes Alexis Villanueva‐Antolí, Laia Marín‐Moncusí, Carlos E. Puerto‐Galvis, Rafael S. Sánchez, Jorge Simancas, Eva M. Barea, Jhonatan Rodriguez‐Pereira, Carina Pareja‐Rivera, Andrés F. Gualdrón‐Reyes, Emilio Palomares, Eugenia Martínez‐Ferrero, Iván Mora‐Seró Advanced Materials Interfaces, 2025 Perovskite light–emitting diodes (PeLEDs) have emerged as a prominent topic within optoelectronic research. Despite remarkable advancements, this technology still faces challenges that must be addressed for successful commercialization. Typical device architectures employ PEDOT:PSS as hole transporting material (HTM). However, besides its expensive cost, PEDOT:PSS has been reported to cause issues with efficiency and long‐term stability. Molecular self‐assembled monolayers (SAMs) have arisen as potential HTMs, not just to overcome these drawbacks but to enhance the interface properties and performance of LEDs. This technology has been efficiently applied in PeLEDs, but its use in devices based on perovskite nanocrystals (PNCs) remain underexplored. In this work, two benzoxazole derivatives have been analyzed as SAMs to conform the hole selective contact in CsPbBr3 PNCs‐based LEDs. The devices demonstrate improved optoelectronic properties compared to the reference composed of PEDOT:PSS, attributed to a suitable band alignment and an enhanced charge injection. Furthermore, optimizing the deposition technique of SAMs on the conducting substrate by dip‐ or spin‐coating has allowed the preparation of efficient LEDs exhibiting external quantum efficiencies (EQEs) up to 6.8% with 300 s of operational stability. This research aims to provide extensive insights into applying SAMs to design PeLEDs with improved carrier mobility.
Structure determination of as-made zeolite ITQ-52 by three-dimensional electron diffraction Juan I. Tirado, Partha Pratim Das, Jose L. Jorda, Lukas Palatinus, Sergi Plana-Ruiz, Jorge Simancas, Raquel Simancas, Stavros Nicolopoulos, Susana Valencia, Fernando Rey Microporous and Mesoporous Materials, 2025 The complete crystal structures of two as-made zeolites with the ITQ-52 structure (IFW framework type), where an alkylphosphonium and an aminophosphonium dications have been used as their respective organic structure-directing agents, have been solved by three-dimensional electron diffraction. Both organic cations have also been located within the 10-ring that connects the cavities of the IFW framework using the diffraction data. • Zeolite ITQ-52 can be obtained using different organic structure directing agents. • The location of the directing agent can be obtained using 3D electron diffraction. • Different diffraction techniques can be used depending on the samples. • Due to their resemblance, both organics locate in similar positions in the channels. • Changing the organic agent modifies the location of trivalent atoms in the zeolite.
Addressing ambient stability challenges in pure FASnI3 perovskite solar cells through organic additive engineering Sergio Galve-Lahoz, Jesús Sánchez-Diaz, Carlos Echeverría-Arrondo, Jorge Simancas, Jhonatan Rodriguez-Pereira, Silver-Hamill Turren-Cruz, Juan P. Martinez-Pastor, Iván Mora-Seró, Juan Luis Delgado Journal of Materials Chemistry A, 2024 In this work we designed and synthesized two new organic additives with different functional groups to evaluate their impact on the performance and stability of tin halide perovskite solar cells.
Vitamins as Active Agents for Highly Emissive and Stable Nanostructured Halide Perovskite Inks and 3D Composites Fabricated by Additive Manufacturing Ileana Recalde, Andrés. F. Gualdrón‐Reyes, Carlos Echeverría‐Arrondo, Alexis Villanueva‐Antolí, Jorge Simancas, Jhonatan Rodriguez‐Pereira, Marcileia Zanatta, Iván Mora‐Seró, Victor Sans Advanced Functional Materials, 2023 The use of non‐toxic and low‐cost vitamins like α‐tocopherol (α‐TCP, vitamin E) to improve the photophysical properties and stability of perovskite nanocrystals (PNCs), through post‐synthetic ligand surface passivation, is demonstrated for the first time. Especially interesting is its effect on CsPbI3 the most unstable inorganic PNC. Adding α‐TCP produces that the photoluminescence quantum yield (PLQY) of freshly prepared and aged PNCs achieves values of ≈98% and 100%, respectively. After storing 2 months under ambient air and 60% relative humidity, PLQY is maintained at 85% and 67%, respectively. α‐TCP restores the PL features of aged CsPbI3 PNCs, and mediates the radiative recombination channels by reducing surface defects. In addition, the combination of α‐TCP and PNCs facilitates the chemical formulation to prepare PNCs‐acrylic polymer composites processable by additive manufacturing. This enables the development of complex shaped parts with improved luminescent features and long‐term stability for 4 months, which is not possible for non‐modified PNCs. A PLQY ≈92% is reached in the 3D printed polymer/PNC composite, the highest value obtained for a red‐emitting composite solid until now as far as it is known. The passivation shell provided by α‐TCP makes that PNCs inks do not suffer any degradation process avoiding the contact with the environment and preserve their properties after reacting with polar monomers during composite polymerization.
A multi-nuclear mas-nmr study on the structural properties of silicalite-1 zeolite synthesized using n-and p-based organic structure directing agents Joaquin Martinez-Ortigosa, Jorge Simancas, Jose A. Vidal-Moya, Fernando Rey, Susana Valencia, Teresa Blasco Applied Sciences Switzerland, 2021 The nature of organic structure directing agents (OSDAs) is of paramount importance in the final properties of zeolites, particularly the framework and porosity. Recently, the use of P-containing OSDAs has been employed for new zeolites, but there is little discussion compared to their analogues N-OSDAs. The main objective of this work is the characterization of pure silica MFI zeolite (silicalite-1) prepared by the dual-template route with tetrapropylammonium (TPA), tetrapropylphosphonium (TPP) cations, and mixtures thereof aiming to understand by advanced NMR methods how the nature of the organic influences the physico-chemical properties of the zeolite. Silicalite-1 has been successfully synthesized using the dual-template procedure with TPA and TPP molecules. Both OSDAs are incorporated into the zeolite without any specific preference, differently to that observed before for the TEA/TEP system, and homogenously mixed inside of the zeolite voids. The presence of TPP leads to the incorporation of less F, raising the concentration of Q3-defective sites in the silicalite-1 zeolites. Detailed NMR results indicate that those structural defects are close to the –CH3 group of the entrapped OSDAs in the zeolite and these defects consist of at least two silanol groups stabilizing the Si-O- species, which is responsible for the charge balancing.
Use of Alkylarsonium Directing Agents for the Synthesis and Study of Zeolites Sara Sáez‐Ferre, Christian W. Lopes, Jorge Simancas, Alejandro Vidal‐Moya, Teresa Blasco, Giovanni Agostini, Guillermo Mínguez Espallargas, Jose L. Jordá, Fernando Rey, Pascual Oña‐Burgos Chemistry A European Journal, 2019 Expanding the previously known family of ‐onium (ammonium, phosphonium, and sulfonium) organic structure‐directing agents (OSDAs) for the synthesis of zeolite MFI, a new member, the arsonium cation, is used for the first time. The new group of tetraalkylarsonium cations has allowed the synthesis of the zeolite ZSM‐5 with several different chemical compositions, opening a route for the synthesis of zeolites with a new series of OSDA. Moreover, the use of As replacing N in the OSDA allows the introduction of probe atoms that facilitate the study of these molecules by powder X‐ray diffraction (PXRD), solid‐state nuclear magnetic resonance (MAS NMR), and X‐ray absorption spectroscopy (XAS). Finally, the influence of trivalent elements such as B, Al, or Ga isomorphically replacing Si atoms in the framework structure and its interaction with the As species has been studied. The suitability of the tetraalkylarsonium cation for carrying out the crystallization of zeolites is demonstrated along with the benefit of the presence of As atoms in the occluded OSDA, which allows its advanced characterization as well as the study of its evolution during OSDA removal by thermal treatments.
Host-Guest and Guest-Guest Interactions of P- And N-Containing Structure Directing Agents Entrapped inside MFI-Type Zeolite by Multinuclear NMR Spectroscopy Joaquin Martinez-Ortigosa, Jorge Simancas, J. Alejandro Vidal-Moya, Philippe Gaveau, Fernando Rey, Bruno Alonso, Teresa Blasco Journal of Physical Chemistry C, 2019 Highly crystalline pure silica MFI zeolites have been synthesized using tetraethylammonium (TEA), tetraethylphosphonium (TEP), or a mixture of both cations in different proportions as organic structure directing agents (OSDAs). The zeolites have been deeply characterized in order to get insight about the guest–guest interactions involving the OSDAs and the guest–host interactions involving the OSDAs and the inorganic framework, as well as the main features of the resulting materials. The results show that the average size of the MFI crystals decreases when TEP is present within the zeolite and that this cation is homogeneously distributed throughout the crystallites. The multinuclear NMR investigation (1H, 13C, 14N, 19F, 29Si, 31P) indicates that TEP interacts with the zeolite host creating higher heterogeneity of the SiO4 crystallographic sites and a diminution on the mobility of fluorine atoms incorporated into the zeolite. Moreover, the presence of TEP influences the dynamics of the nitrogen atoms of t...
