EFFICIENT FLUORESCENT AND PHOSPHORESCENT OLEDs BY SPIN COATING TECHNIQUE AND A NEW ANODE BASED ON CONDUCTIVE PEDOT:PSS

Luis Abraham Lozano Hernández (2020, [Tesis de doctorado])

"Fluorescent and phosphorescent Organic Light Emitting Diode (OLED) devices were fabricated by solution process and optimized. From their basic characterization (J-V-L curves, electroluminescence spectra) external quantum efficiency (EQE) was calculated. Two small molecule, carbazole derivatives (CZ-1 and CZ-2), previously reported and used for OLEDs showed very good luminances (~ 4000 cd/m2) and current densities (< 200 mA/cm2) resulting in a high EQE (9.5 %). Likewise, fluorescent OLEDs based in the new polymer PF-2F presented an acceptable performance even on a simple architecture with a good EQE (2.6 %), photoluminescence quantum yield (PLQY) about 1 and excellent properties of processability. The influence of its CF3 group in the optical, chemical, electronic and mechanical properties in OLEDs was determined.

Also, a new family of three fluorescent oligomers (BT-F32, BT-F42 and BT-F52) with excellent properties in solution, high PLQY (~1) and highly luminescent, were used in simple and multilayer OLEDs achieving a very high luminance (29 499 cd/m2). These oligomers have different chain lengths, which influence the device luminance, efficiency and their lifetime. Lifetime was monitored and the stretched exponential decay (SED) model was used in order to obtain the device half-life (LT50). Also, phosphorescent devices, based on a host/guest system (PVK:Ir(ppy)3), were prepared, the influence of the electron transport layer (ETL) into the electron/hole ratio was analyzed.

By using a new proposed method, a PEDOT:PSS anode was developed and applied in rigid and flexible substrates, with low sheet resistance (40 Ω/□) and acceptable transmittance (> 85%). This new proposed method consists in volume evaporation, in which basically the loss of water induces closeness among the conductive fractions of PEDOT. This PEDOT:PSS anode easy of fabricating following an economical procedure could be applied not just in OLEDs but in other optoelectronic devices such as organic photovoltaic cells (OPVs), perovskite solar cells (PeSCs), etc."

OLEDs Fluorescence Phosphorescence PEDOT:PSS Polymer Anode INGENIERÍA Y TECNOLOGÍA CIENCIAS TECNOLÓGICAS TECNOLOGÍA ELECTRÓNICA DISPOSITIVOS SEMICONDUCTORES DISPOSITIVOS SEMICONDUCTORES

First-principles calculations focused on the study of MXenes with potential applications in energy storage devices

First-principles calculations focused on the study of MXenes with potential applications in energy storage devices

Victor Hugo Medina Macias (2023, [Tesis de maestría])

First-principles studies of Ti/Ta-based ordered alloy MXenes have demonstrated their viability as anode material in Li-ion batteries due to their promising electrochemical properties. However, the influence of surface functional groups on the atomic-scale lithiation processes remains unknown. In this thesis, we employ first-principles density functional theory (DFT) calculations to investigate the thermodynamic stability, structural characteristics, and electrochemical properties of O-, F-, Cl-, and OH-functionalized Ti2Ta2C3 ordered alloy MXenes during Li intercalation. Our calculations reveal surface functionalization with O, F, Cl, and OH is thermodynamically stable, indicating their viability as functional groups. Also, we identify the H3 high symmetry site as the most favorable configuration for Li intercalation. To evaluate electrochemical performance, electrochemical characterization is carried out employing open circuit voltage (OCV) curves. Our findings demonstrate changes in storage capacities depending on the functional group, with O-functionalized MXenes exhibiting larger storage capacities in contrast to other functional groups in Ti2Ta2C3 MXene anode materials. The theoretical single-layer gravimetric storage capacities for O-, F-, and Cl-functionalized Ti2Ta2C3 MXene anodes are 91.77, 52.38, and 24.21 mAh/g, respectively. OH-functionalized MXenes failed to show thermodynamic stability during lithiation and favored Li cluster formation over an intercalation process. These results show how functional groups affect the potential performance of Ti2Ta2C3 MXene materials in energy storage applications and provide insights for correctly selecting the functional group of the host material.

Mediante cálculos de primeros principios se ha demostrado la viabilidad del MXene formado por la aleación ordenada Ti/Ta como material anódico en baterias de iones de litio, esto debido a sus propiedades electroquímicas prometedoras. Sin embargo, la influencia de los grupos funcionales superficiales en el proceso atómico de litiación permanecen desconocidos. En esta tésis, empleamos cálculos de primeros principios basados en la Teoría del Functional de la Densidad (DFT) para investigar la estabilidad termodinámica, las características estructurales y las propiedades electroquímicas del MXene de aleación ordenada Ti2Ta2C3 funcionalizado con grupos O, F, Cl y OH, durante el proceso de intercalación de iones de litio. Nuestros cálculos demuestran la estabilidad termodinámica de la funcionalización superficial con grupos O, F, Cl y OH, indicando su viabilidad como grupos funcionales. Adicionalmente, identificamos el sitio de alta simetría H3 como la configuración más estable para la intercalación de Li. Para evaluar el rendimiento electroquímico, se realizó la caracterización electroquímica empleando curvas de voltage de circuito abierto (OCV). Nuestros hallazgos demuestran cambios en la capacidad de almacenamiento dependiendo del grupo funcional, siendo el MXene funcionalizado con oxígenos el que exhibe mayores capacidades de almacenamiento en contrastre con los otros grupos funcionales presentes en el MXene Ti2Ta2C3. Las capacidades gravimétricas de almacenamiento para los ánodos de Ti2Ta2C3 de una sola capa funcionalizados con O, F y Cl son 91.77, 52.38 y 24.21 mAh/g, respectivamente. Los MXenes funzionalizados con grupos OH no mostraron estabilidad termodinámica durante el proceso de litiación y favorecieron la formación de clusters de Li en su lugar. Estos resultados demuestran cómo los grupos funcionales cambian el rendimiento potencial de MXenes de Ti2Ta2C3 en aplicaciones de almacenamiento de energía y proporciona información para seleccionar correctamente el grupo funcional del material base.

MXene, MXene de aleación ordenada, Bateria de Li-ion, Material anódico MXene, ordered alloy MXene, Li-ion battery, Anode material INGENIERÍA Y TECNOLOGÍA CIENCIAS TECNOLÓGICAS TECNOLOGÍA DE MATERIALES PROPIEDADES DE LOS MATERIALES PROPIEDADES DE LOS MATERIALES