Download or read book Computational Optimization of Dyes for Dye sensitized Solar Cells written by and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: At present, the development of renewable and sustainable energy sources along with efficient storing strategies are key to future prosperity. Solar energy conversion technologies certainly have a large potential to become the primary energy source. Particularly, the production of solar fuels and chemicals through employing photoelectrochemical (PEC) water-splitting is considered a highly promising option. The challenge is still to make the solar energy captured, converted, and stored in a cost-effective fashion. In Chapter 1 we discuss the problems of fossil fuels as a primary energy source and solar energy as an alternative source of energy. We discuss the turning points in the development of solar energy conversion technologies that lead to photoelectrochemical devices. We introduce the assembly and operational principle of dye-sensitized photoelectrochemical cells, and the idea of a modular approach with optimizing individual components of the system is a pathway to improve the overall performance. In Chapter 2 we briefly introduced the basic principles of the computational chemistry methods used throughout the thesis. That includes: density functional theory (DFT) and its approximate method density functional based tight-binding (DFTB); time-dependent density functional theory (TD-DFT) and two types of approximate methods time-dependent density functional based tight-binding (TD-DFTB) and simplified time-dependent density functional theory (sTD-DFT); GW approximation and implicit solvation models. In Chapter 3 we introduce the perylene molecular family, suitable for the role of photo-sensitizer in DS-PECs. We review the process of automated chemical functionalization using the newly developed compound attachment tool (CAT). Generating a large number of unique molecular derivatives allows us to screen the versatile optical and electrochemical properties. In Chapter 4 we take the first step into the characterization of the generated derivatives.
Download or read book Dye Sensitized Solar Cells written by Masoud Soroush and published by Academic Press. This book was released on 2019-03-01 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dye-Sensitized Solar Cells: Mathematical Modelling and Materials Design and Optimization presents the latest information as edited from leaders in the field. It covers advances in DSSC design, fabrication and mathematical modelling and optimization, providing a comprehensive coverage of various DSSC advances that includes different system scales, from electronic to macroscopic level, and a consolidation of the results with fundamentals. The book is extremely useful as a monograph for graduate students and researchers, but is also a comprehensive, general reference on state-of-the-art techniques in modelling, optimization and design of DSSCs.
Download or read book Computational Studies written by Ambrish Kumar Srivastava and published by CRC Press. This book was released on 2024-08-06 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase. Features: Includes first principle methods, density functional theory, as well as molecular dynamics simulations. Explores quantum chemical studies on several molecules. Gives readers an overview of the power of computation. Discusses superatomic clusters, superalkalis, and superhalogens. Covers themes from molecules, clusters, materials, as well as biophysical systems. This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.
Download or read book Dye Sensitized Solar Cells written by Masoud Soroush and published by Academic Press. This book was released on 2019-02-23 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dye-Sensitized Solar Cells: Mathematical Modelling and Materials Design and Optimization presents the latest information as edited from leaders in the field. It covers advances in DSSC design, fabrication and mathematical modelling and optimization, providing a comprehensive coverage of various DSSC advances that includes different system scales, from electronic to macroscopic level, and a consolidation of the results with fundamentals. The book is extremely useful as a monograph for graduate students and researchers, but is also a comprehensive, general reference on state-of-the-art techniques in modelling, optimization and design of DSSCs. - Includes chapter contributions from worldwide leaders in the field - Offers first-principles of modelling solar cells with different system scales, from the electronic to macroscopic level - References, in a single resource, state-of-the-art techniques in modelling, optimization and design of DSSC
Download or read book Computational Quantum Physics and Chemistry of Nanomaterials written by Mojmír Šob and published by MDPI. This book was released on 2021-04-01 with total page 198 pages. Available in PDF, EPUB and Kindle. Book excerpt: This Special Issue of Nanomaterials collects a series of original research articles providing new insight into the application of computational quantum physics and chemistry in research on nanomaterials. It illustrates the extension and diversity of the field and indicates some future directions. It provides the reader with an overall view of the latest prospects in this fast evolving and cross-disciplinary field
Download or read book New Cu based Dyes for application in Dye Sensitized Solar Cells DSSC Organic Light Emitting Diodes OLEDs and water splitting written by Irene Casademont Reig and published by . This book was released on 2015 with total page 32 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Optimization of Titanium Dioxide TiO2 Thickness and Organic Dye Sensitizers to Improve Dye Sensitized Solar Cell DSSC Performance written by Syafinar Ramli and published by . This book was released on 2015 with total page 158 pages. Available in PDF, EPUB and Kindle. Book excerpt: The objectives of this research are to fabricate the dye sensitized solar cell (DSSC) with anatase nanocrystalline Titanium Dioxide (TiO2) film at 5 and 10 um and sensitized with nature based dyes; to characterized DSSC based on open circuit voltage; VOC, short circuit current; ISC, fill factor; FF, solar cell efficiency; n, UV-Vis absorbance spectra (nm), absorption coefficient (o), photon energy (eV) and Fourier Transform Infrared Spectra (FTIR) of the dye and microstructure of TiO2 by Scan Electron Microscopy (SEM); to propose an ideal nature based dye sensitized solar cell (DSSC) based on optimum thickness and potential based dye sensitizer towards optimum photoelectrical performance.
Download or read book Experimental and Computational Investigations of Organic and Hybrid Solar Cells written by Nancy D. Eisenmenger and published by . This book was released on 2014 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organic and hybrid solar cells are complex, nanostructured devices, for which an in-depth understanding is required to improve and optimize. Both types of solar cells take advantage of the strong optical absorption of organic chromophores to collect sunlight and have reached maximum efficiencies of around 12% as of the end of 2014. They both also rely on nanostructures and interfaces to balance energy and charge transport. Despite these underlying similarities, organic solar cells and dye sensitized solar cells present different challenges to optimization. We have applied experimental and computational techniques to help explore and understand factors that affect their efficiencies and describe and predict strategies for improving them. We made a comparative study of two isostructural donor molecules and studied the exciton and charge transport in a non-fullerene acceptor molecule in bulk heterojunction organic solar cells. We then wrote a kinetic Monte Carlo simulation to study energy transfer in donor-acceptor systems and applied it to study trapping kinetics in different morphologies, energy relay dyes in dye sensitized solar cells, and energy cascades in bilayer organic solar cells. Based on these simulations, we offer design suggestions for both types of solar cells.
Download or read book Photocatalysts written by Nasser S. Awwad and published by BoD – Books on Demand. This book was released on 2023-04-12 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book includes fourteen chapters on photocatalysis. It provides a thorough overview of the latest research on photocatalysts and examines recent trends in the field. Chapters address such topics as metal-organic frameworks, semiconductors, self–cleaning coatings and surfaces, the use of “green” agents to fabricate materials, fabrication of advanced nanocomposites for the production of hydrogen, bifunctional catalysts for metal-air batteries, and much more.
Download or read book Theoretical and Computational Photochemistry written by García Iriepa Cristina and published by Elsevier. This book was released on 2023-04-21 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches provides a comprehensive overview of photoactive systems and photochemical processes. After an introduction to photochemistry, the book discusses the key computational chemistry methods applied to the study of light-induced processes over the past decade, and further outlines recent research topics to which these methods have been applied. By discussing the synergy between experimental and computational data, the book highlights how theoretical studies could facilitate understanding experimental findings. This helpful guide is for both theoretical chemists and experimental photochemistry researchers interested in utilizing computational photochemistry methods for their own work. - Reviews the fundamentals of photochemistry, helping those new to the field in understanding key concepts - Provides detailed guidance and comparison of computational and theoretical methods, highlighting the suitability of each method for different case studies - Outlines current applications to encourage discussion of the synergy between experimental and computational data, and inspiring further application of these methods to other photochemical processes
Download or read book Parametric Optimization of Experimental Conditions for Dye Sensitized Solar Cells Based on Far red Sensitive Squaraine Dye written by and published by . This book was released on 2016 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computational Sciences written by Ponnadurai Ramasami and published by Walter de Gruyter GmbH & Co KG. This book was released on 2017-10-23 with total page 250 pages. Available in PDF, EPUB and Kindle. Book excerpt: Eleven carefully selected, peer-reviewed contributions from the Virtual Conference on Computational Science (VCCS-2016) are featured in this edited book of proceedings. VCCS-2016, an annual meeting, was held online from 1st to 31st August 2016. The theme of the conference was "Computational Thinking for the Advancement of Society" and it matched the paradigm shift in the way we think. VCCS-2016 was attended by 100 participants from 20 countries. The chapters reflect a wide range of fundamental and applied research applying computational methods.
Download or read book Development of New Computational Approaches to Predict the UV Vis Behavior of Charge Transfer Organic Dyes and Application to Novel Silole Containing Dyes written by George A. Hudson and published by . This book was released on 2012 with total page 230 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dye sensitized solar cells (DSC's) have received much attention since their invention in 1991. These solar cells are cheap to manufacture, durable, and use low toxicity components. Dyes used for DSC's often exhibit charge transfer character upon absorption of light. Predicting dye behavior in charge transfer cases has been difficult using the current computational methods and an accurate method is needed. Presented here are two methods to improve the accuracy of time-dependent density functional theory (TD-DFT) predictions regarding the UV-Vis absorbance of organic dyes. This work also presents the study of three new dyes that incorporate a novel functionality into their structure using the new computational methods. The first improved method was to use orbital overlap to incorporate higher energy orbitals into the TD-DFT predictions. This was done by considering half the energy difference between the unoccupied orbital predicted by TD-DFT and a higher energy unoccupied orbital that overlaps with the occupied orbital predicted by TD-DFT. This method was used to predict the UV-Vis absorbance spectra of one previously synthesized dye and two novel dyes that incorporate a silole ring into their structure. The silole ring has been used for chromophoric polymers and has been used in fused ring system containing dyes but has yet to be used as an individual entity in dye structure. This work shows that the incorporation of the silole ring causes a red shift in the absorbance and in the dyes studied offers an absorbance spectrum that more closely aligns with the solar spectrum. The second computational approach presented is to use TD-DFT to determine the donor portion of the organic dye and then consider the donor to be the light absorbing entity. TD-DFT calculations are then performed on the donor portion which yields a predicted absorbance that is in better agreement with the experimental value. This approach was used on several dyes with good results and was also used on a third novel dye that incorporated the silole moiety. According to the results the novel dye was predicted to have an absorbance maximum within 2 nm of the wavelength of maximum incident from solar radiation.
Download or read book Computational Materials Chemistry and Biochemistry From Bold Initiatives to the Last Mile written by Sadasivan Shankar and published by Springer Nature. This book was released on 2021-01-25 with total page 1344 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.
Download or read book Computational Investigation of the Influence of Bridge Conjugation Order of Thiophene and Thiazole Units in Triphenylamine Based Dyes in Dye Sensitized Solar Cells written by and published by . This book was released on 2018 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Green Chemistry and Computational Chemistry written by Liliana L. Mammino and published by Elsevier. This book was released on 2021-11-17 with total page 510 pages. Available in PDF, EPUB and Kindle. Book excerpt: Green chemistry already draws on many techniques and approaches developed by theoretical chemists, whilst simultaneously revealing a whole range of interesting new challenges for theoretical chemists to explore. Highlighting how work at the intersection of these fields has already produced beneficial results, Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability is a practical, informative guide to combining green and theoretical chemistry principles and approaches in the development of more sustainable practices.Beginning with an introduction to both theoretical chemistry and green chemistry, the book goes on to explore current approaches being taken by theoretical chemists to address green and sustainable chemistry issues, before moving on to highlight ways in which green chemists are employing the knowledge and techniques of theoretical chemistry to help in developing greener processes. The future possibilities for theoretical chemistry in addressing sustainability issues are discussed, before a selection of case studies provides good insight into how these interactions and approaches have been successfully used in practice. - Highlights the benefits of green and theoretical chemistry groups working together to tackle sustainability issues across both academia and industry - Supports readers in easily selecting the most appropriate path through the book for their own needs - Presents a range of examples examining the practical implications and outcomes of interdisciplinary approaches
Download or read book Development of Solar Cells written by Juganta K. Roy and published by Springer Nature. This book was released on 2021-05-12 with total page 235 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a comprehensive overview of the fundamental concept, design, working protocols, and diverse photo-chemicals aspects of different solar cell systems with promising prospects, using computational and experimental techniques. It presents and demonstrates the art of designing and developing various solar cell systems through practical examples. Compared to most existing books in the market, which usually analyze existing solar cell approaches this volume provides a more comprehensive view on the field. Thus, it offers an in-depth discussion of the basic concepts of solar cell design and their development, leading to higher power conversion efficiencies. The book will appeal to readers who are interested in both fundamental and application-oriented research while it will also be an excellent tool for graduates, researchers, and professionals working in the field of photovoltaics and solar cell systems.
