The field of organic solar cells is getting more and more attention as the need forrenewable energy sources rises. When developing new materials for organic solar cellssynthesizing the new materials, is a time consuming and costly process. Therefore acomputational model for predicting how effective a new material, is without the needfor synthesizing. In this thesis an attempt to create a model for predicting open circuitvoltage in organic solar cells. Descriptors was calculated using B3LYP/6-31G hybridfunctionals. By creating a data set of donor and acceptor molecules with known andunknown open circuit voltage, and empirically trying to find a correlation between thedata sets that can be extrapolated and modeled. The results of this thesis did notmeet the goal of creating a model for predicting the open circuit voltage. Where nosignificant correlation was found, due a to small sample size.

Research on pi-conjugated organic materials in the recent past has produced enormous developments in the field of organic electronics and it is mainly due to their applications in electronic devices such as organic field effect transistors (OFETs), organic light emitting diodes (OLEDs) and organic photovoltaic cells (OPVs). The primary goal of this research work is to design and synthesize high performing charge transport organic semiconductors. One of the criteria for better performance of the organic thin film transistor (OTFT) is to have high uniform thin film morphology of the organic semiconductor layer on the substrate. The first project in this dissertation has been directed towards improving the thin film morphology of the functionalized pentacenes through liquid crystalline behaviour. The results have suggested the possibility of thermotropic liquid crystalline phases in 6,13-bis(diisopropylhexylsilylethynyl) pentacene which has no pi-stacking in its solid state and the presence of silyl group at the peri-position is crucial for the stability of the functionalized pentacenes. In the second project, i have investigated the effect of alkyl groups with varying chain length on the anthradithiophene chromophore on the performance of the charge transporting devices. Organic blend cell based on solution processable 2,8-diethyl-5,12-bis(triethylsilylethynyl) anthradithiophene has showed 1% power conversion efficiency and the performance is mainly attributed to the large crystalline phase segregation of the functionalized anthradithiophene from the amorphous soluble fullerene derivative matrix. OTFT study on alkyl substituted functionalized anthradithiophenes suggested the need of delegate balance between thin film morphology and the crystal packing. Third project has been directed towards synthesizing halogen substituted functionalized anthradithiophenes and their influence in the performance of OFETs. OTFT made of 2,8-difluoro-5,12-bis(triethylsilylethynyl) anthradithiophene produced devices with thin film hole mobilities greater than 1 cm2/Vs. The result suggested that the device is not contact limited rather this high performance OTFTs are due to the contact induced crystallinity of the organic semiconductor.

<p>Thin film deposition techniques are indispensable to the development of modern technologies as thin film based optical coatings, optoelectronic devices, sensors, and biological implants are the building blocks of many complicated technologies, and their performance heavily depends on the applied deposition technique. Particularly, the emergence of novel solution-processed materials, such as soft organic molecules, inorganic compounds and colloidal nanoparticles, facilitates the development of flexible and printed electronics that are inexpensive, light weight, green and smart, and these thin film devices represent future trends for new technologies. One appealing feature of solution-processed materials is that they can be deposited into thin films using solution-processed deposition techniques that are straightforward, inexpensive, high throughput and advantageous to industrialize thin film based devices. However, solution-processed techniques rely on wet deposition, which has limitations in certain applications, such as multi-layered film deposition of similar materials and blended film deposition of dissimilar materials. These limitations cannot be addressed by traditional, vacuum-based deposition techniques because these dry approaches are often too energetic and can degrade soft materials, such as polymers, such that the performance of resulting thin film based devices is compromised.</p><p>The work presented in this dissertation explores a novel thin film deposition technique, namely emulsion-based, resonant infrared, matrix-assisted pulsed laser evaporation (RIR-MAPLE), which combines characteristics of wet and dry deposition techniques for solution-processed materials. Previous studies have demonstrated the feasibility of emulsion-based RIR-MAPLE to deposit uniform and continuous organic, nanoparticle and blended films, as well as hetero-structures that otherwise are difficult to achieve. However, fundamental understanding of the growth mechanisms that govern emulsion-based RIR-MAPLE is still missing, which increases the difficulty of using rational design to improve the performance of initial RIR-MAPLE devices that have been demonstrated. As a result, it is important to study the fundamentals of emulsion-based RIR-MAPLE in order to provide insight into the long-term prospects for this thin film deposition technique.</p><p>This dissertation explores the fundamental deposition mechanisms of emulsion-based RIR-MAPLE by considering the effects of the emulsion target composition (namely, the primary solvent, secondary solvent, and surfactant) on the properties of deposited polymer films. The study of primary solvent effects on hydrophobic polymer deposition helps identify the unique method of film formation for emulsion-based RIR-MAPLE, which can be described as cluster-by-cluster deposition of emulsified particles that yields two levels of ordering (i.e., within the clusters and among the clusters). The generality of this film formation mechanism is tested by applying the lessons learned to hydrophilic polymer deposition. Based on these studies, the deposition design rules to achieve smooth polymer films, which are important for different device applications, are identified according to the properties of the polymer.</p><p>After discussion of the fundamental deposition mechanisms, three applications of emulsion-based RIR-MAPLE, namely thin film deposition of organic solar cells, polymer/nanoparticle hybrid solar cells, and antimicrobial/fouling-release multifunctional films, are studied. The work on organic solar cells identifies the ideal deposition mode for blended films with nanoscale domain sizes, as well as demonstrates the relationships among emulsion target composition, film properties, and corresponding device performance. The studies of polymer/nanoparticle hybrid solar cells demonstrate precise control of colloidal nanoparticle deposition, in which the integrity of nanoparticles is maintained and a distinct film morphology is achieved when co-deposited with polymers. Finally, the application of antimicrobial and fouling-release multifunctional films demonstrates the importance of blended film deposition with nanoscale phase separation, a key feature to achieving reusable bio-films that can kill bacteria when illuminated with ultraviolet light.</p><p>Thus, this dissertation provides great insight to the fundamentals of emulsion-based RIR-MAPLE, serves as a valuable reference for future development, and paves the pathway for wider adoption of this unique thin film deposition technique, especially for organic solar cells.</p> / Dissertation

A crescente demanda energética mundial vem estimulando pesquisas em novas fontes de energia limpa e renovável e de baixo custo. Nesse contexto, as células solares orgânicas (fotovoltaicos orgânicos &#8211; OPVs) destacam-se como uma alternativa promissora no campo dos fotovoltaicos. Por serem fabricadas a partir de soluções eletrônicas, sua fabricação se dá deposição sobre substratos rígidos ou flexíveis, e com isso, também por técnicas de impressão. Muitas moléculas poliméricas têm mostrados excelentes resultados, porém o desempenho das células dependem também da morfologia do filme ultrafino da camada ativa, a qual depende do processamento e sobretudo da atividade dos solventes orgânicos. Até o momento, a maioria dos solventes usados para a fabricação das OPVs de alto desempenho é da classe dos halogenados, como por exemplo, o clorobenzeno e o 1,2-diclorobenzeno. Esses solventes, além de exibirem alto custo de produção, apresentam toxicidade relativamente alta, com impactos adversos à saúde humana e ao meio ambiente. Visto que a tecnologia dos OPVs está próxima de sua comercialização, a procura por solventes alternativos de baixa toxicidade coloca-se como um desafio a essa área. Neste trabalho, identificou-se por meio dos parâmetros de solubilidade de Hansen, um solvente da classe dos não halogenados e não aromáticos com baixa toxicidade ao ser humano e ambientalmente amigável para ser aplicado como solvente de processamento de células solares orgânicas do tipo heterojunção de volume (BHJ). Para isso, os possíveis solventes foram avaliados segundo os parâmetros de solubilidade de Hansen para os polímeros, P3HT e PTB7-Th, e para as moléculas PC61BM e PC71BM, levando em consideração os critérios de riscos com base na ficha de segurança de produtos químicos. Desse modo, a ciclohexanona foi selecionada por conter as características desejadas para o estudo proposto no presente trabalho. As soluções de P3HT e de PTB7- Th em ciclohexanona foram avaliadas quanto à influência da temperatura das soluções na conformação dos polímeros, a partir da técnica de termocromismo. Os resultados revelam necessidade de aquecimento para que haja uma conformação menos agregada tanto do P3HT quanto do PTB7-Th em solução de ciclohexanona. Os filmes de P3HT:PC61BM e PTB7-Th:PC71BM foram depositados pela técnica de spin-coating sobre substratos de vidro e estudos sobre sua morfologia foram realizados por técnicas de imagens de microscopia óptica, AFM e medidas de absorção pela técnica UV-vis, e correlacionadas ao desempenho das células fabricadas. Os resultados obtidos foram promissores uma vez que nesse trabalho conseguimos células de até 5,5 % de eficiência. / The growing global demand for energy has been stimulating research into new sources of clean and renewable energy and low cost. In this context, organic solar cells (organic photovoltaic - OPVs) stand out as a promising alternative in the field of photovoltaics. Because they are manufactured from electronic solutions, it can be deposited on rigid or flexible substrates, facilitating their production by printing techniques. Many polymer molecules have shown excellent results, but the performance of the cells also depends on the morphology of the ultrathin film of the active layer, which depends on the processing and above all the activity of the organic solvents. To date, most of the solvents used in the manufacture of high-performance OPVs belong to the halogen class, for example chlorobenzene and 1,2-dichlorobenzene. These solvents, in addition to exhibiting high cost of production, have relatively high toxicity, with adverse impacts on human health and the environment. Since the technology of OPVs is close to commercialization, the search for low-toxicity alternative solvents poses a challenge in this area. In this work, Hansen\'s solubility parameters were used to identify solvents of non-halogenated and non-aromatic class with low toxicity to humans and environmentally friendly, as substitutes of traditional solvents used to process organic solar cells (BHJ). For this, several solvents were evaluated according to the Hansen solubility parameters for the polymers, P3HT and PTB7-Th, and for the molecules PC61BM and PC71BM, taking into account the risk criteria based on the chemical safety data sheet. The solutions of P3HT and PTB7-Th in cyclohexanone were evaluated taking into account the influence of the temperature of the solutions on the conformation of the polymers, using the thermochromic technique. The solutions of P3HT and PTB7-Th in cyclohexanone were evaluated taking into account the influence of the temperature of the solutions on the conformation of the polymers, using the thermochromic technique. The resulted morphology was then correlated with the devices performance. The results obtained were promising since in this work we obtained cells of up to 5.5% efficiency.

As células solares orgânicas, também conhecidas como (OPVs), fazem parte da terceira geração dos dispositivos fotovoltaicos. Entre outras tecnologias emergentes, a dos OPVs tem a vantagem de ser de fácil processamento e de baixo custo. Ou seja, uma tecnologia comercialmente promissora na área de conversão de energia solar em energia elétrica. No entanto, grandes desafios precisam ser superados para colocar estas células no mercado dos fotovoltaicos. Dentre esses desafios, pode estar incluído, inevitavelmente, a compreensão dos processos físicos envolvidos na fotogeração em OPVs, dentre os quais pode-se destacar o da recombinação de cargas fotogeradas. A recombinação é o principal responsável pela perda de eficiência em OPVs, uma vez que ela elimina uma fração relativamente grande de portadores de carga, diminuindo consideravelmente a potência de saída da célula. Para estudar este efeito indesejado em células orgânicas, desenvolvemos um modelo analítico para fotocorrente em OPVs do tipo bulk heterojunction (BHJ), assumindo uma recombinação bimolecular de cinética de segunda ordem. O modelo é representado por uma expressão analítica obtida a partir das equações fundamentais da eletrodinâmica clássica, onde despreza-se a contribuição da corrente de difusão e as mobilidades dos elétrons e dos buracos são consideradas iguais. Essa expressão foi de grande valia na análise dos resultados experimentais, sobretudo os de corrente-tensão (J-V) sob iluminação, e além disso, ela permitiu extrair parâmetros intrínsecos do transporte de carga, como mobilidade e coeficiente de recombinação. Neste sentido, foram fabricados dispositivos cuja estrutura foi ITO/PEDOT:PSS/P3HT:PCBM/Ca/Al, e com eles foram realizados inúmeros experimentos. As técnicas usadas na parte experimental foram: medidas J-V, no escuro e sob iluminação, medidas de transiente de fotovoltagem (TPV), de transiente de fotocorrente (TPC), e de Foto-CELIV (Charge Extraction Linear Increasing Voltage). Usamos como parâmetros experimentais a temperatura e intensidade de iluminação. Das medidas J-V sob iluminação, foram extraídos os parâmetros essenciais da célula: corrente de curto (Jsc), potencial de circuito aberto (Voc), fator de preenchimento (FF) e a eficiência (PCE). A partir das abordagens experimental e teórica, exploramos a influência da recombinação bimolecular no comportamento fotovoltaico dos dispositivos. O desenvolvimento do modelo teve contribuição de trabalhos que se basearam em modelagem numérica a partir de condições físicas semelhantes às usadas em nosso tratamento e que foram levadas em consideração no processo de análise dos resultados experimentais. / Organic solar cells, also known as (OPVs), are part of the third generation of photovoltaic devices. Among other emerging technologies, OPVs have the advantage of being easy to process and exhibits low cost of production. That is, it is a promising commercial technology in the area of converting solar energy into electricity. However, major challenges need to be overcome to put these cells in the photovoltaic market. Among them, it can be included, inevitably, the comprehension of the physical processes involved in photogeneration in OPVs, of which, the recombination of photogenerated carriers is included. Recombination is primarily factor responsible for the loss of efficiency in OPVs, since recombination eliminates a large fraction of the carriers, considerably reducing the output power of the cell. To study this undesirable effect in organic cells, we developed an analytical model for the photocurrent in bulk heterojunction cells (BHJ), which assumes the bimolecular recombination of second order kinetics. The model is represented by an analytical expression obtained by the equations of the classical electrodynamics, where we neglected the contribution of the diffusion current and assumed that electrons and holes have equal mobilities. The expression was of great value for the analysis of the experimental results, especially the current-voltage (J-V) measurements under illumination, and it allowed to extract intrinsic parameters of charge transport effects, such as mobility and recombination coefficient. For this, it were fabricated devices whose structure was ITO/PEDOT:PSS/P3HT:PCBM/Ca-Al, and with them were performed numerous experiments. The techniques used in the experimental part were: J-V measurements, in the dark and under illumination, transient photovoltage (TPV), transient photocurrent (TPC), and of Charge Extraction Linear Increasing Voltage (Photo-CELIV). We used as experimental parameters the temperature and the intensity of. From J-V measurements under illumination we extracted the essential cell parameters: short current (Jsc), open circuit potential (Voc), fill factor (FF) and efficiency (PCE). From the experimental and theoretical approaches, we explored the influence of bimolecular recombination on the photovoltaic behavior of the devices. The development of the model had contributions of works based on numerical modelings from physical conditions similar to those used in our treatment and that were taken into account in the process of analysis of the experimental results.

Face à la croissance de la demande énergétique, les énergies alternatives, telles que l’énergie photovoltaïque, représentent des solutions réalistes. Cette dernière nécessite des matériaux efficaces pour la capture des photons et leur conversion en électricité.Les cellules solaires organiques (CSOs) sont basées sur les propriétés semiconductrices de certaines molécules ou de certains polymères π-conjugués. Dans le domaine des CSOs, les efforts de recherche actuels se concentrent selon trois axes : la réduction des coûts, l’augmentation de la durée de vie des cellules solaires et l’augmentation des rendements de conversion photovoltaïque. Les récentsdéveloppements ont conduit à une complexification des architectures des CSOs ainsi que des semi-conducteurs organiques utilisés, induisant une augmentation des coûts de fabrication. Dans une logique de développement économiquement efficace et écologiquement soutenable, il est nécessaire aujourd’hui de se concentrer sur des semi-conducteurs organiques viables économiquement et dont la synthèse est respectueuse de l’environnement. Ce travail doctoral a pour but de développer de nouveaux matériaux semi-conducteurs organiques bio-inspirés et bas coût. Les molécules étudiées présentent une structure donneur-accepteur-donneur. Leur squelette est celui de la curcumine, molécule qui donne sa couleur au curcuma. Le groupement accepteur est un difluorure de bore. Les groupements donneurs quant à eux varient suivant les semi-conducteurs. Les propriétés optoélectroniques de dix-sept dérivés curcuminoïdes ont été étudiées. Plusieurs d’entre eux se sont démarqués : ceux avec des groupements anthracène, ceux avec des dérivés thiophènes, enfin et impact sur les performances photovoltaïques de la formulation de l’encre utilisée pour le dépôt de la couche a été étudié en détail. Différents matériaux accepteurs ont été testés, de même que l’utilisation de mélanges ternaires. Pour l’un de dérivés curcuminoïde en combinaison avec du PC61BM, des rendements supérieurs à 4 % ont été obtenus avec des tensions de circuit ouvert supérieures à 1,0 V. Au regard de la simplicité structurale de ce semi-conducteur, ces résultats figurent à notre connaissance parmi les meilleurs reportés dans la littérature. Les phénomènes photophysiques ont également été étudiés par spectroscopie d’absorption des espèces transitoires. Enfin, le procédé de fabrication a été rapproché des conditions industrielles en éliminant les solvants halogénés utilisés et en travaillant à l’air ambiant. Finalement, bien qu’intéressantes, les propriétés photovoltaïques restent limitées pour une application industrielle du fait de la faible mobilité des trous de ces matériaux. / To face the growing needs in energy, renewable energies like solar photovoltaic represent realistic solutions. Photovoltaic energy requires efficient materials to absorb photons and to convert them into electricity. Organic solar cells (OSCs) are based on semiconducting π-conjugated polymer or small molecules. Current research in this field focuses on three main topics: the reduction of costs, the increase of device lifetime and the increase of power conversion efficiency. This last issue led to an increase in the complexity of OSCs architecture as well as organic semi-conductors, leading to anincrease in manufacturing costs. In order to develop sustainable and eco-friendly processes, it is now important to work on cost effective semi-conductors obtained fromgreen synthetic methodology. The aim of this thesis was to develop new bio-inspired organic semi-conductors. These materials are potentially low cost. Molecules studied present donor-acceptor-donor structure. They have the skeleton of curcumine. Curcumine is a natural yellow dye present in curcuma. Acceptor group is boron difluoride. Donor groups vary depending on the curcuminoid derivative. Optoelectronicproperties of seventeen semi-conductors were studied. Several of them stood out: those with anthracene groups, those with thiophene derivatives, finally and especially, those with triphenylamine groups. For this last family, the impact on the photovoltaic performances of the ink formulation used for deposition has been deeply studied. Several acceptor materials were tested, as well as ternary blend. For one curcuminoid derivative combined with PC61BM, efficiency above 4% has been achieved with open circuit voltage up to 1.0 V. Due to the very simple chemical structure of the donor, this represents one of the best result reported in literature to our knowledge. Transient species were also studied by ultrafast spectroscopy. The fabrication process was also changed to eliminate halogenated solvent and to enable processing in ambient air like in industrial process. Finally, photovoltaic properties observed are interesting. Nevertheless, they are not sufficient for industrial application due to low hole mobility in these materials.

Dans une cellule solaire, il existe un compromis entre l’efficacité d’absorption des photons et le rendement quantique de collection des charges électriques. Dans les semi-conducteurs organiques, la longueur de diffusion des porteurs est limitée à une centaine de nanomètres, si bien qu’il est nécessaire de travailler avec des couches photo-actives ultraminces (< 100 nm). Pour limiter l’épaisseur physique des matériaux utilisés tout en maintenant une absorption élevée, il est possible d’utiliser les propriétés des cristaux photoniques (CP), pour allonger la durée d’interaction des photons avec le milieu absorbant. Cela consiste à former un CP dans la couche active ou à son voisinage et d’exciter des modes résonants de la structure. Ce travail de thèse est divisé en plusieurs parties. Dans un premier temps, à l’aide d’outils numériques, nous nous intéressons aux phénomènes qui régissent le gain d’absorption lors du couplage d’une onde plane avec un mode résonant d’une membrane à CP. Ensuite, nous étudions une cellule à CP, où l’électrode d’ITO est nano-structurée, et nous optimisons le gain d’absorption d’une couche photo-active ultramince (50 nm). Enfin, dans un travail expérimental, nous fabriquons des cristaux colloïdaux bidimensionnels à base de microsphères diélectriques par différentes méthodes d’auto assemblage. / In a solar cell, there is a trade-off between light absorption capacity and internal quantum efficiency. In organic semi conductors, charge carrier diffusion is limited to a few hundred nanometers, which implies to work with very thin active layers (< 100 nm). In order to limit the thickness of the material while keeping high light absorption, it is possible to use the properties of photonic crystals (PC) to enhance light matter interaction duration. It consists in forming a PC in or around the active layer, and to excite a resonant mode of the formed photonic structure. The work of this thesis is divided into several parts. In a first approach, using numerical tools, we investigate the phenomena that give rise to absorption enhancement when a plane wave is coupled to a resonant mode of a PC membrane. We then study a nano-structured cell architecture, in which the ITO electrode is periodically patterned, and we optimize absorption enhancement in the thin active layer (50 nm). Finally, in an experimental work, we fabricate two dimensional colloidal crystals formed by dielectric microsphere self assembly.

Organic materials, such as conjugated polymers, have emerged as a promising alternative for the production of inexpensive and flexible photovoltaic cells. As conjugated polymers are soluble, liquid based printing techniques enable production on large scale to a price much lower than that for inorganic based solar cells. Present day state of the art conjugated polymer photovoltaic cells are comprised by blends of a semiconducting polymer and a soluble derivative of fullerene molecules. Such bulk heterojunction solar cells now show power conversion efficiencies of up to 4-6%. The quantum efficiency of thin film organic solar cells is however still limited by several processes, of which the most prominent limitations are the comparatively low mobility and the high level of charge recombination. Hence organic cells do not yet perform as well as their more expensive inorganic counterparts. In order to overcome this present drawback of conjugated polymer photovoltaics, efforts are continuously devoted to developing materials or devices with increased absorption or with better charge carrier transporting properties. The latter can be facilitated by increasing the mobility of the pure material or by introducing beneficial morphology to prevent carrier recombination. Minimizing the active layer film thickness is an alternative route to collect more of the generated free charge carriers. However, a minimum film thickness is always required for sufficient photon absorption. A further limitation for low cost large scale production has been the dependence on expensive transparent electrodes such as indium tin oxide. The development of cheaper electrodes compatible with fast processing is therefore of high importance. The primary aim of this work has been to increase the absorption in solar cells made from thin films of organic materials. Device construction, deploying new geometries, and evaluation of different methods to provide for light trapping and photon recycling have been strived for. Different routes to construct and incorporate light trapping structures that enable higher photon absorption in a thinner film are presented. By recycling the reflected photons and enhancing the optical path length within a thinner cell, the absorption rate, as well as the collection of more charge carriers, is provided for. Attempts have been performed by utilizing a range of different structures with feature sizes ranging from nanometers up to centimeters. Surface plasmons, Lambertian scatterers, micro lenses, tandem cells as well as larger folded cell structures have been evaluated. Naturally, some of these methods have turned out to be more successful than others. From this work it can nevertheless be concluded that proper light trapping, in thin films of organic materials for photovoltaic energy conversion, is a technique capable of improving the cell performance. In addition to the study of light trapping, two new alternative electrodes for polymer photovoltaic devices are suggested and evaluated.

The development of organic photovoltaics (OPVs) has attracted a lot of attention due to their potential to create a low cost flexible solar cell platform. In general, an OPV is comprised of a number of layers of thin films that include the electrodes, active layers and barrier films. Thus, with all of the interfaces within OPV devices, the potential for failure exists in numerous locations if adhesion at the interface between layers is inherently low or if a loss of adhesion due to device aging is encountered. To date, few studies have focused on the basic properties of adhesion in organic photovoltaics and its implications on device reliability. In this dissertation, we investigated the adhesion between interfaces for a model multilayer barrier film (SiNx/PMMA) used to encapsulate OPVs. The barrier films were manufactured using plasma enhanced chemical vapor deposition (PECVD) and the interfacial fracture toughness (Gc, J/m2) between the SiNx and PMMA were quantified. The fundamentals of the adhesion at these interfaces and methods to increase the adhesion were investigated. In addition, we investigated the adhesive/cohesive behavior of inverted OPVs with different electrode materials and interface treatments. Inverted OPVs were fabricated incorporating different interface modification techniques to understand their impact on adhesion determined through the interfacial fracture toughness (Gc, J/m2). Overall, the goal of this study is to quantify the adhesion at typical interfaces used in inverted OPVs and barrier films, to understand methods that influence the adhesion, and to determine methods to improve the adhesion for the long term mechanical reliability of OPV devices.

This project is an extension of a pre-existing simulation program (‘Simulation_2dioden’). This simulation program was first developed in Konarka Technologies. The main purpose of the project ‘Simulation_2dioden’ is to calibrate the values of different parameters like, Shunt resistance, Series resistance, Ideality factor, Diode current, epsilon, tau, contact probability, AbsCT, intensity, etc; This is one of the curve fitting procedure’s. This calibration is done by using different equations. Diode equation is one of the main equation’s used in calculating different currents and voltages, from the values generated by diode equation all the other parameters are calculated. The reason for designing this simulation_2dioden is to calculate the values of different parameters of a device and the researcher would know which parameter effects more in the device efficiency, accordingly they change the composition of the materials used in the device to acquire a better efficiency. The platform used to design this project is ‘Microsoft Excel’, and the tool used to design the program is ‘Visual basics’. The program could be otherwise called as a ‘Virtual Solar cell’. The whole Virtual Solar cell is programmed in a single excel sheet. An Automated working solution is suggested which could save a lot of time for the researchers, which is the main aim of this project. To calibrate the parameter values, one has to load the J-V characteristics and simulate the program by just clicking one button. And the parameters extracted by using this automated simulation are Parallel resistance, Series resistance, Diode ideality, Saturation current, Contact properties, and Charge carrier mobility. Finally, a basic working solution has been initiated by automating the simulation program for calibrating the parameter values.