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<p>An ammonium polysulfide (NH₄)₂S_x solution was optimized through a series of experiments to be used for surface passivation of III-V nanowires . The effectiveness of sulfur passivation was investigated by measuring the photoluminescence from p-InP nanowires before and after passivation. The optimized parameters included solvent type, molarity and passivation time. According to the experiments, passivation of nanowires in 0.5 M solution diluted in isopropyl alcohol for 5 min produced the maximum photoluminescence improvement. It was also demonstrated that the whole surface passivation of vertical nanowires in ensemble samples caused a 40 times increase in the photoluminescence intensity while top surface passivation of individual nanowires resulted in a 20 times increase of photoluminescence intensity. A model was developed to calculate the photoluminescence from single nanowires under different surface recombination and surface potential. The model showed that the 40 times increase in the photoluminescence is mainly due to the reduction of surface state density from 10¹² cm^-2before passivation to 5×10¹⁰ cm^-2after passivation.</p> <p>The effect of sulfur passivation on core-shell p-n junction GaAs nanowire solar cells has been investigated. The relative cell efficiency increased by 19% after passivation.</p> / Doctor of Philosophy (PhD)

Yes / Organic photovoltaics (OPVs) die due to their interactions with environmental gases, i.e., moisture and oxygen, the latter being the most dangerous, especially under illumination, due to the fact that most of the active layers used in OPVs are extremely sensitive to oxygen. In this work we demonstrate solution-based effective barrier coatings based on composite of poly(vinyl butyral) (PVB)and mica flakes for the protection of poly (3-hexylthiophene) (P3HT)-based organic solar cells (OSCs)against photobleaching under illumination conditions. In the first step we developed a protective layer with cost effective and environmentally friendly methods and optimized its properties in terms of transparency, barrier improvement factor, and bendability. The developed protective layer maintained a high transparency in the visible region and improved oxygen and moisture barrier quality by the factor of ~7. The resultant protective layers showed ultra-flexibility, as no significant degradation in protective characteristics were observed after 10 K bending cycles. In the second step, a PVB/mica composite layer was applied on top of the P3HT film and subjected to photo-degradation. The P3HT films coated with PVB/mica composite showed improved stability under constant light irradiation and exhibited a loss of <20% of the initial optical density over the period of 150 h. Finally, optimized barrier layers were used as encapsulation for organic solar cell (OSC) devices. The lifetime results confirmed that the stability of the OSCs was extended from few hours to over 240 h in a sun test (65◦C, ambient RH%) which corresponds to an enhanced lifetime by a factor of 9 compared to devices encapsulated with pristine PVB. / Higher Education Commission of Pakistan through NED University of Engineering and Technology, Karachi, Pakistan and “The APC was funded by Deanship of Scientific Research, King Saud University for funding through Vice Deanship of Scientific Research Chairs”.

Since their discovery, fullerenes and metallofullerenes have been investigated regarding their structures, synthesis, isolations, and applications. The highly symmetric structures of fullerenes and metallofullerenes lead to extraordinary physical properties, such as electron transfers, and attract major attention from the science community. It has been well established that the stabilities of fullerenes and metallofullerenes can be estimated by recognizing structural patterns. Recently, we developed a generalized spiral program and additional codes and believe they are useful for fullerene/metallofullerene researchers. The higher fullerenes, those with more than 90 carbon atoms, also follow certain structural patterns. In our studies, we have shown that the higher fullerenes with tubular structures are stable in thermodynamics and can survive the aminopropanol reaction, but other spherical fullerenes cannot. For the past three decades, great efforts have been devoted to applying fullerenes and metallofullerenes as electronic materials. In our studies, we find the ground state electron transfer properties endow metallofullerenes as an ideal material for perovskite solar cells to enhance the stabilities. It has been shown in our investigations that common metallofullerenes, such as Sc3N@C80, are capable to be as the electron transfer layers in perovskite solar cells, and the test demonstrates that our novel perovskite solar cells may achieve high stability and high efficiency. The electron transfer abilities of metallofullerenes are studied with the M2@C79N since electron densities located in between the two metal atoms convert between a single electron bond and a double electron bond. The huge spherical electron delocalized structures of fullerenes and metallofullerenes lead to strong interactions with other delocalized systems, such as graphene. Previous studies have shown that graphene has a unique ability in molecular adsorptions. However, the graphene surface is not always flat and the rippled areas have effects on the packing styles. Therefore, we examined the behavior of fullerenes on the rippled graphene surface and then compared with another flat molecule, PTCDA. The results show that the effect of rippled areas varies due to molecular structures. This study gives instructions for electronic device manufacturing using graphene and fullerenes. In our studies, polarizability is a key factor of fullerenes and metallofullerenes. It has been shown that the chromatographic retention behavior has a strong relationship with the average polarizability of a molecule. Based on the experimental data, we built a model for the prediction of chromatographic retention times using computational polarizabilities. After that, we validated the model by two series of chromatographic data. The characterization of carbon-based materials has been long investigated. In the last chapter, we introduce a dynamic nuclear polarization-based method to characterize the structures of chars and studied the adsorption of oxygen on the activated radical sites. Overall, the dissertation reports my Ph. D. studies in the areas including theoretical studies of fullerene geometries, chromatographic models, applications and also experimental studies of the applications of fullerenes/metallofullerenes and characterization. / Doctor of Philosophy / Fullerenes and metallofullerenes are important materials for engineering and science. In general, a fullerene cage contains only carbon atoms and has a closed spherical structure. Theoretically, for a given number of carbon atoms, there are thousands of different ways to assemble a fullerene structure, just like assembling Lego. However, just a limited number of fullerene molecules have been discovered. In the past four decades, several theories have been proposed to explain the fact. For example, an isolated pentagon rule shows that the fullerene structures should not have any conjugated pentagons, which will decrease the stabilities of fullerene molecules. In this dissertation, I would like to show our results, which demonstrate fullerenes that can be synthesized follow certain patterns. We apply experimental and theoretical methods to discover the patterns and explain the reason. The application of fullerenes/metallofullerenes is another hot topic. We consider the structures of fullerenes endow them extraordinary abilities of electron transfers. Therefore, we use metallofullerenes as electron transfer material in a solar cell, and we have a good solar cell with high efficiency. We also inspect the interactions between fullerenes and rippled graphene surface. The results are also extended to understand the chromatographic behavior of fullerenes. By considering the physical properties of fullerenes, we build up simple models to simulate the chromatographic retention behaviors of fullerene inside the chromatographic column. The characterization of carbon-based material is a big challenge and in this dissertation, we demonstrate our contributions of a novel method for characterization, which can detect activated carbons.

[EN] This thesis studies the optical properties of random arrays of metal nanoparticles in multilayered substrates such as a solar cell, as well as the electrooptic consequences for those substrates. This study difers from traditional models which assume independent spherical particles in an homogeneous medium. Moreover, the efects beyond the near field range are studied because substrates thicker than 150µm are used. The study in this thesis uses two main approaches: a) A theoretical approach based on simulations and analytical models. Starting with the traditional methods (Mie), alternatives are considered for considering the substrate efect, the shape of the nanoparticles as well as the efect of the surrounding nanoparticles. For this, the use of Green functions and the Sommerfeld identity are presented as interesting strategies against traditional numerical model that are not suitable due to the complexity of the system that leads to huge power, time and memory consumptions. Nevertheless, the analytical approach has its limits and dificulties, that are analysed in this thesis. The results obtained in the thesis are compared with experimental data and a critical analysis is performed to check the real suitability and the scope of this strategy for simulating these kinds of systems. b) An experimental approach, in which special attention has been paid to the self-aggregation method as a quick way of integrating the nanoparticles on the final device. Some issues have been detected and studied related with the degradation of the nanoparticles, and some strategies to minimise this efect are presented. Integrated samples have been prepared using diferent integration approaches. From the measurements and their analysis the infuence of the substrate and other factors on the nanoparticle behaviour is confrmed, and the enhancement potential of the solar cell is studied. This thesis has been carried out at Valencia Nanophotonics Technology Center (NTC, in Spain) partly in the context of the LIMA european project (FP7-ICT-2009.3.8) and has included a short term scientific mission at the Laboratory of Photonics and Nanostructures (CNRS-LPN) at Marcoussis (France). / [ES] En esta tesis se realiza un estudio de las propiedades ópticas de agrupaciones aleatorias de nanopartículas metálicas cuando éstas se depositan en un sustrato multicapa como una célula solar, así como las consecuencias electroópticas sobre dicho sustrato. Este estudio supone una diferencia importante con respecto a las hipótesis de modelos tradicionales en los que se suponen partículas individuales, perfectamente esféricas y en medios homogéneos. Además, estudia los efectos más allá del campo cercano al utilizar sustratos de más de 150µm de grosor. El trabajo de esta tesis gira en torno a dos enfoques principales: a) Un enfoque más teórico basado en simulaciones y modelos analíticos. Partiendo de los métodos tradicionales (Mie), se estudian métodos para incluir el efecto del sustrato, de la forma de las partículas y el efecto de las partículas cercanas. Para este fin, el uso de funciones de Green y de la identidad matemática de Sommerfeld se presentan como alternativas de gran interés frente al uso de modelos numéricos, inviables dada la complejidad del sistema y los recursos de memoria y tiempo necesarios. Aún así, los modelos analíticos presentan sus propias limitaciones y difcultades que son analizadas en esta tesis. Las soluciones obtenidas con estos modelos se han comparado con datos experimentales y un análisis crítico se ha llevado a cabo para determinar el alcance y la fabilidad de estas estrategias de simulación. b) Un enfoque más experimental, en el que se ha hecho especial hincapié en la autoagregación de capas finas como vía rápida para integrar las partículas en el dispositivo fnal. También se han estudiado los problemas asociados a la estabilidad de las nanopartículas con el tiempo y a cómo minimizar la degradación. Por otro lado, se han preparado varios dispositivos integrados siguiendo distintas estrategias y de cuyas medidas y análisis se ha confrmado el efecto del sustrato y otros factores sobre el comportamiento de las nanopartículas, así como estudiado la potencial mejora de la eficiencia en células solares. Esta tesis se ha realizado en su mayoría en el Centro de Tecnología Nanofotónica de Valéncia (NTC, en España) enmarcada parcialmente en el proyecto europeo LIMA (FP7-ICT-2009.3.8) y ha incluido una estancia investigadora en el Laboratorio de Fotónica y Nanoestructuras (CNRS-LPN) en Marcoussis (Francia). / [CA] En aquesta tesi es realitza un estudi de les propietats òptiques d'agrupacions aleatòries de nanopartícules metàl·liques quan aquestes es depositen sobre un substrat multicapa com una cel·lula solar, així com les consequències electroòptiques resultants en el substrat. Aquest estudi presenta una difèrencia important amb les hipotesis de models tradicionals en els quals es suposa una partícula tota sola, perfectament esfèrica i en un medi homogeni. A més a més, s'estudiaran els efectes més enlla del camp proper a l'utilitzar substrats de més de 150µm d'espessor. El treball d'aquesta tesi es fara mitjançant dues estratègies principalment: a) Un enfocament més teòric emprant simulacions i models analítics. Començant amb models tradicionals (Mie), s'estudiaran estratègies per a incloure l'efecte d'un substrat, de la forma de les partícules així com el de la presència de partícules al voltant. Amb aquesta fnalitat, les funcions de Green i la identitat matemàtica de Sommerfeld es presenten com unes eines de gran interés comparat amb l'ús de mètodes numèrics tradicionals, els quals tenen uns requeriments excessius de memòria i temps de càlcul. Amb tot, aquests models analítics també tenen les seues limitacions i dificultats que són estudiades en la tesi. Les solucions obteses amb aquests models s'han comparat amb dades experimentals i s'ha fet un anàlisi crític per determinar l'abast de la validesa i la fiabilitat d'aquestes estrategies de simulació. b) Un enfocament més experimental, en el qual s'ha posat l'accent en l'auto-agregació de pel·lícules fines com a estratègia per a l'integració de les partícules en el dispositiu fnal. També s'han estudiat els problemes associats a l'estabilitat de les partícules amb el temps així com vies per a minimitzar aquesta degradació. D'altra banda, s'han preparat diversos dispositius integrats mitjannant diferents estratègies i a partir de les mesures de les quals s'ha confirmat l'efecte del substrat i d'altres factors en el comportament de les nanopartícules i s'ha estudiat la potencial millora de l'eficiència de la cèl·lula solar. Aquesta tesi s'ha dut a terme majoritàriament en el Centre de Tecnologia Nanofotonica de Valéncia (NTC) parcialment enmarcada en el projecte europeu LIMA (FP7-ICT-2009.3.8), i inclou la realització d'una estància al Laboratori de Fotònica i Nanoestructures (CNRS-LPN) en Marcoussis (França). / Cortés Juan, F. (2015). Theoretical and experimental study of light-nanoparticle interactions in high efficiency solar cells [Tesis doctoral]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/59404