First Principle Study of the Electronic Structure of Semiconductors for Photovoltaic Applications PDF Download
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Author: Brendan Morningstar
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
The ill effects of climate change affect all trends, and the steps taken in the drive to reduce global emissions will reverberate for thousands of years. It is among the most significant and urgent problems we face, and so it is immensely important to call upon existing and near future technologies for generating clean electricity. For now, the most talked-about renewable energy source is solar. It is a massive resource by any standard and it has the potential to play an essential role in decreasing the dependency on crude oil and reducing fossil fuel emissions. Today, the best-performing perovskite cell has reached a power conversion efficiency of 22.1%. This unprecedented rise in efficiency for a photovoltaic technology suggests a sunny outlook, but before a large-scale deployment of the technology, there are still some real questions that must be addressed. The best performing perovskite cells contain lead, which is very toxic and damaging to the environment, and are unstable in humid conditions. Also, the fundamental working of these materials is still largely unknown. The technological base of photovoltaics is becoming progressively dependent on complicated materials, and so it is important to systematically investigate the nature of the electronic structure. In the present work, the electronic structure of five perovskite compounds, MAPbBr3, CsPbX3 (X=Cl, Br, I) and RbPbI3, are systematically studied from first principles using the all-electron, full potential, linearized augmented plane wave ((L)APW) + local orbitals (lo) method as implemented in the WIEN2k code. It is noted that: (i) the band gap of ABX3 increases when A changes from MA to Cs; (ii) as X changes from Br to Cl to I, the band gap increases; and (iii) as A changes from Cs to Rb, the band gap mostly remains the same.
Author: Brendan Morningstar
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
The ill effects of climate change affect all trends, and the steps taken in the drive to reduce global emissions will reverberate for thousands of years. It is among the most significant and urgent problems we face, and so it is immensely important to call upon existing and near future technologies for generating clean electricity. For now, the most talked-about renewable energy source is solar. It is a massive resource by any standard and it has the potential to play an essential role in decreasing the dependency on crude oil and reducing fossil fuel emissions. Today, the best-performing perovskite cell has reached a power conversion efficiency of 22.1%. This unprecedented rise in efficiency for a photovoltaic technology suggests a sunny outlook, but before a large-scale deployment of the technology, there are still some real questions that must be addressed. The best performing perovskite cells contain lead, which is very toxic and damaging to the environment, and are unstable in humid conditions. Also, the fundamental working of these materials is still largely unknown. The technological base of photovoltaics is becoming progressively dependent on complicated materials, and so it is important to systematically investigate the nature of the electronic structure. In the present work, the electronic structure of five perovskite compounds, MAPbBr3, CsPbX3 (X=Cl, Br, I) and RbPbI3, are systematically studied from first principles using the all-electron, full potential, linearized augmented plane wave ((L)APW) + local orbitals (lo) method as implemented in the WIEN2k code. It is noted that: (i) the band gap of ABX3 increases when A changes from MA to Cs; (ii) as X changes from Br to Cl to I, the band gap increases; and (iii) as A changes from Cs to Rb, the band gap mostly remains the same.
Author: Giacomo Giorgi
Publisher: CRC Press
ISBN: 1351648462
Category : Science
Languages : en
Pages : 302
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Book Description
Perovskites are a class of recently discovered crystals with a multitude of innovative applications. In particular, a lead role is played by organic-inorganic halide perovskites (OIHPs) in solar devices. In 2013 Science and Nature selected perovskite solar cells as one of the biggest scientific breakthroughs of that year. This book provides the first comprehensive account of theoretical aspects of perovskite solar cells, starting at an introductory level but covering the latest cutting-edge research. Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications aims to provide a theoretical standpoint on OIHPs and on their photovoltaic applications, with particular focus on the issues that are still limiting their usage in solar cells. This book explores the role that organic cations and defects play in the material properties of OIHPs and their effects on the final device, in addition to discussing the electric properties of OIHPs; the environmentally friendly alternatives to the use of lead in their structural and electronic properties; theoretical screening for OIHP-related material for solar-to-energy conversion; and the nature and the behavior of quasiparticles in OIHPs.
Author: Oswald Kubaschewski
Publisher: Pergamon
ISBN:
Category : Science
Languages : en
Pages : 386
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Book Description
Materials Thermochemistry, the 6th Edition of Metallurgical Thermochemistry, aims to demonstrate the central role of thermochemistry in the understanding and designing of materials and materials processes. Extensively revised and up-dated, the 6th Edition of this classic work includes all the latest developments in experimental methods, new methods for estimating thermochemical data for both pure and alloy substances, new practical applications of thermochemical calculations, and up-dated tables of critically evaluated thermochemical data for inorganic substances and binary alloy systems. The basic principles of chemical thermodynamics are presented in a straightforward way with many examples of the use of thermochemical calculations in solving a variety of materials' problems. Although thermodynamics is an established field, this 6th Edition presents the newest experimental methods and calculations of complex equilibria associated with the most recent materials and environmental considerations (e.g. environmental pollution). This text is suitable for graduates and undergraduates alike and provides basic information necessary for researchers to apply thermochemical principles and data to the optimization of materials and materials processes.
Author: Marvin L Cohen
Publisher:
ISBN: 9783642970818
Category :
Languages : en
Pages : 280
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Book Description
Author: Noa Marom
Publisher:
ISBN:
Category :
Languages : en
Pages : 94
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Book Description
Author: Walter Ashley Harrison
Publisher: World Scientific
ISBN: 9789812387073
Category : Technology & Engineering
Languages : en
Pages : 868
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Book Description
This is a revised edition of the 1999 text on the electronic structure and properties of solids, similar in spirit to the well-known 1980 text Electronic Structure and the Properties of Solids. The revisions include an added chapter on glasses, and rewritten sections on spin-orbit coupling, magnetic alloys, and actinides. The text covers covalent semiconductors, ionic insulators, simple metals, and transition-metal and f-shell-metal systems. It focuses on the most important aspects of each system, making what approximations are necessary in order to proceed analytically and obtain formulae for the properties. Such back-of-the-envelope formulae, which display the dependence of any property on the parameters of the system, are characteristic of Harrison's approach to electronic structure, as is his simple presentation and his provision of all the needed parameters.In spite of the diversity of systems and materials, the approach is systematic and coherent, combining the tight-binding (or atomic) picture with the pseudopotential (or free-electron) picture. This provides parameters ? the empty-core radii as well as the covalent energies ? and conceptual bases for estimating the various properties of all these systems. Extensive tables of parameters and properties are included.The book has been written as a text, with problems at the end of each chapter, and others can readily be generated by asking for estimates of different properties, or different materials, than those treated in the text. In fact, the ease of generating interesting problems reflects the extraordinary utility and simplicity of the methods introduced. Developments since the 1980 publication have made the theory simpler and much more accurate, besides allowing much wider application.
Author: Alex Ganose
Publisher: Springer Nature
ISBN: 3030557081
Category : Science
Languages : en
Pages : 151
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Book Description
This book presents an original investigation into alternative photovoltaic absorbers. Solar power is a highly promising renewable energy solution; however, its success is hampered by the limited cost-effectiveness of current devices. The book assesses the photovoltaic performance of over 20 materials using state-of-the-art, first-principles methods. Adopting a computational approach, it investigates atomic-scale properties at a level of accuracy that is difficult to achieve using laboratory-based experimental techniques. Unlike many theoretical studies, it provides specific advice to those involved in experimental investigations. Further, it proposes directions for future research. This book advances the field of photovoltaics in three crucial ways: firstly, it identifies why one class of proposed materials cannot achieve high efficiency, while at the same time gaining insights that can be used to design future absorbers. Secondly, it shows that poor performance in the bismuth chalcohalides is not due to fundamental limitations, and can be overcome by finely controlling synthesis conditions. Lastly, it describes a range of new stable materials that are expected to show excellent photovoltaic performance.
Author: Anna Köhler
Publisher: John Wiley & Sons
ISBN: 3527332928
Category : Technology & Engineering
Languages : en
Pages : 436
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Book Description
The first advanced textbook to provide a useful introduction in a brief, coherent and comprehensive way, with a focus on the fundamentals. After having read this book, students will be prepared to understand any of the many multi-authored books available in this field that discuss a particular aspect in more detail, and should also benefit from any of the textbooks in photochemistry or spectroscopy that concentrate on a particular mechanism. Based on a successful and well-proven lecture course given by one of the authors for many years, the book is clearly structured into four sections: electronic structure of organic semiconductors, charged and excited states in organic semiconductors, electronic and optical properties of organic semiconductors, and fundamentals of organic semiconductor devices.
Author: Fan Zheng
Publisher:
ISBN:
Category :
Languages : en
Pages : 242
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Book Description
The next generation solar cell materials have attracted tremendous research to improve their performance. In these materials, chalcogenides materials, inorganic perovskite and newly developed organometal halide perovskite have demonstrated their potential usage as solar cells owing to their exceptional properties to absorb the light and transform the light energy to current. Hence, understanding and improving these properties can promote further material design strategies for higher performance but lower the cost. Density functional theory is a widely used accurate calculation method to compute various physical properties of a material in an efficient way. In this thesis, we mainly use the density functional theory method to explore the light-matter interaction and its effect to the material's application as a solar cell. Alkali-metal chalcogenides have been found to exhibit appropriate band gaps for solar cells. We find that the volume compression can substantially enhance the optical dielectric function and the absorption coefficient intrinsically. The density function calculation and the tight-binding model show that this structure-property relation is mainly owing to the wavefunction phase change by compression, where the one-dimensional atomic chains play a significant role to relate the optical absorption and the structural change. But the high absorption does not guarantee high power conversion efficiency. This is because the excited carrier need to diffuse to the electrodes before they recombine. Organometal halide perovskites are found to have very large diffusion length and the long carrier lifetime. But the mechanism for such phenomena is still unknown. Here, by studying the structural change to the band structure and spin using CH 3NH3PbI3 as an example, we find that the strong Rashba effect contributes to the long carrier lifetime by creating spin-forbidden electronic transitions, which slows down the radiative recombination and enhance the carrier lifetime. Furthermore, to study the spatial disorder effect to the electronic structure, we develop a large-scale tight-binding model which can highlight the structural disorder but still compute the band structure efficiency for very large systems. We find that the spatial disorder can create localized changes. These charge localization are spatially separated for valence band minimum and conduction band maximum. Therefore, their recombination will be further slowed down due to such spatial separation. In addition to these solar cell mechanism, we also studied the non-linear optical effect (bulk photovoltaic effect) in inorganic semiconductors. In this thesis, I use the example of CH3NH3PbI3 to illustrate its bulk photovoltaic effect responses. It is found that this material can generate more than three times large photo-current than the prototypical material BiFeO 3, although its polarization is only less than one tenth of BiFeO 3. We think this is due to its delocalized electronic structure of the band edges. The effect of Cl to the bulk photovoltaic response is also studied, we find that the apical substitution of I to Cl can enhance the response owing to the larger polarization. The bulk photovoltaic response of other materials such as LiAsSe2, BiFeO3 are compared, and we generalize the strategies to design new materials with better performance.
Author: Elad Segev
Publisher:
ISBN:
Category :
Languages : en
Pages : 174
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Book Description
Nanometric semiconductor (SC) material structures are proposed for applications in PV (photovoltaic cells) and optoelectronic applications due to the ability to tune their photo-physical and electronic properties. The electronic structure of materials can be tuned by varying the physical size of the crystal. This size dependence of electronic band gap in semiconductor nanocrystals opens fascinating options for the design of device applications, without any need to change their chemical composition. Today, when electronic circuits with features as small as 14nm are in widespread commercial use, it is obvious that nanometric materials could be useful in the design of electronic devices and applications. Understanding and exploiting these possibilities requires knowledge and control of the electronic states of nanoscale SC systems; in particular, surface states become more important. Surface states are affected both by the surface/particle structure as well as by ligands attached to the surface, either placed there intentionally or remaining from the synthesis process. The goal of the research was to study the electronic properties of semiconductors in the nanometric scale via first-principles calculations. Specifically, we focused on the SnX, GeX and PbX (X = S, Se, Te) family of semiconductors, which is of potential use in electronic (PV) and optoelectronic applications. In this research, we studied multiple related topics. We examined the size dependence of the band gap for nanometric PbX semiconductors in nanosheets, and for SnX and GeX in nanocrystals... -- from abstract.
