Development of Solar Cells: Theory and Experiment

Preface
Contents
Contributors
Recent Progress in Perovskite Solar Cell: Fabrication, Efficiency, and Stability
	1 Introduction
		1.1 The Structure and Properties of PSC
		1.2 Preparation Techniques for PSC
	2 The Efficiency Improvement of PSC
		2.1 Materials and Microstructure
		2.2 Advanced Fabrication Methods and Techniques
	3 PSC Stability
		3.1 Moisture Stability
		3.2 UV Light Stability
		3.3 Thermal Stability
	4 Other Issues
	5 Conclusions and Perspectives
	References
State-of-the-Art of Solution-Processed Crystalline Silicon/Organic Heterojunction Solar Cells: Challenges and Future
	1 Introduction
	2 PEDOT:PSS and PEDOT:PSS/c-Si Heterojunction Solar Cells
		2.1 Electronic Structure of PEDOT:PSS/c-Si Heterojunction Solar Cells
		2.2 Fabrication Procedure of PEDOT:PSS/n-Si Heterojunction Solar Cells
	3 Carrier Transport in PEDOT:PSS/n-Si Heterojunction: Schottky or p+n Junction?
		3.1 Modeling of PEDOT:PSS/n-Si Junction
		3.2 Analysis of PEDOT:PSS/n-Si Junction
		3.3 Junction Type of PEDOT:PSS/n-Si
		3.4 Evolution of the PEDOT:PSS/c-Si Heterojunction Solar Cells
	4 Challenges of PEDOT:PSS/c-Si Heterojunction Solar Cells
		4.1 Light Soaking Stability
		4.2 Air Storage Stability
	5 Future Directions to PEDOT:PSS/n-Si Heterojunction Solar Cells
		5.1 Use of BSF Layer for Higher Open-Circuit Voltage
		5.2 Efficient Light Management: ARC Design for PEDO:PSS/n-Si Heterojunction Solar Cells
	6 Conclusions
	References
Structure, Electronic, and Charge Transfer Properties of Organic Photovoltaics from Density Functional Theory Methods
	1 Introduction
	2 The P3HT/PCBM OPV
	3 Structure of the P3HT/PCBM Interface
		3.1 The Model System
		3.2 Computational Details
		3.3 The PES of the P3HT/PCBM Dimer
	4 QTAIM Properties
	5 Optical Properties
	6 Charge Separation Rates
	7 Conclusions
	References
Dye-Sensitized Solar Cells: A Brief Historical Perspective and Uses in Multijunction Devices
	1 A Brief Historical Perspective
	2 Multijunction System Performances and Analysis
	3 DSC/DSC Multijunction Systems
	4 DSC/OPV Multijunction Systems
	5 DSC/PSC Multijunction Systems
	6 DSC/CIGS Multijunction Systems
	7 DSC/Silicon Multijunction Systems
	8 Conclusions
	References
Delving Charge-Transfer Excitations in Hybrid Organic–Inorganic Hetero Junction of Dye-Sensitized Solar Cell: Assessment of Excitonic Optical Properties Using the GW and Bethe–Salpeter Green’s Function Formalisms
	1 Introduction
	2 Theoretical Framework
		2.1 GW Formalism
		2.2 Bethe–Salpeter Equation
	3 Applications
		3.1 Estimation of Electronic Band Gap and Optical Spectra of DSSC Photoanode Material (TiO2)
		3.2 Calculations of Low-Lying Charge-Transfer Excitation Energies of Coumarin-based DSSC Photosensitizers
		3.3 Estimation of Quasi-Particle Energy Levels in Organic Chromophores and Dye/Semiconductor Interfaces and Simulation of Photoelectron Spectroscopy of Organic–Inorganic Hybrid
		3.4 Determination of Rate of Interfacial Electron Injection and Open-Circuit Voltage in DSSC
		3.5 Large-Scale GW-BSE Formulation for Evaluating Excitonic Energies and Optical Absorption Spectra of Dye/Semiconductor Systems in DSSC
	4 Summary and Outlook
	References
Promising DSSCs Involving Organic D–π–A and Similar Structures for n- and p-type Semiconductors—A Theoretical Approach
	1 Introduction
		1.1 Requirement of Energy
		1.2 Sources of Energy
	2 Why Solar Energy?
		2.1 What Are Photovoltaic/Solar Cells?
		2.2 Different Kinds of Solar Cells
	3 Why DSSCs Are Important
	4 Development of New Dye Sensitizers
		4.1 Studies on Metal-Centered Dyes
		4.2 Studies on Organic Dyes
	5 My Contributions
		5.1 Theoretical Calculation Strategy
	6 Conclusion
	References
Application of QSPR Modeling in Designing and Prediction of Power Conversion-Efficient Solar Cell
	1 Introduction
	2 QSPR Modeling and Its Importance in Solar Cell
	3 How QSPR Works for Solar Cell Modeling
	4 Successful QSPR Models in Solar Cell
		4.1 Modeling Study on DSSC
		4.2 Modeling Study on PSCs
		4.3 QSPR Modeling of Absorption Maxima
	5 Designing of Solar Cells, Employing QSPR and Machine Learning Models
	6 Databases of Solar Cells for Modeling
	7 Future Avenues
		7.1 Webserver for %PCE Prediction of Solar Cell
		7.2 Global Models
	8 Conclusion
	References
Computational Screening of Organic Dye-Sensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Approach
	1 Introduction
	2 Working Principle of DSSCs
	3 Essential Criteria of an Efficient Sensitizer
	4 Factors Affecting the PCE of DSSCs
		4.1 Short-Circuit Current Density (JSC)
		4.2 Open-Circuit Voltage (Voc)
		4.3 Interfacial Properties
		4.4 Planar Electrostatic Average Protentional
		4.5 Photostability in the Excited State of the Dyes
		4.6 TDDFT Nonadiabatic Molecular Dynamics (NAMD) Simulation
	5 Conclusions
	References
Chemometric Modeling of Absorption Maxima of Carbazole Dyes Used in Dye-Sensitized Solar Cells
	1 Introduction
		1.1 Mechanism of DSSCs
		1.2 Ideal Characteristics of the Dye Used in DSSCs
	2 Materials and Methods
		2.1 Dataset Preparation
		2.2 Structure Representation
		2.3 Descriptor Calculation and Dataset Division
		2.4 Model Development and Validation
		2.5 Applicability Domain Assessment
	3 Results and Discussion
	4 Conclusion
	References
Index