Perovskites: Fundamentals, properties, preparation and applications(IOP ebooks)

The aim of this book is to provide a better understanding of the role of the structure of perovskites in determining their optical, electronic and mechanical properties. Various types of perovskites, ranging from oxide to halide, will be discussed along with their structural, elastic, electronic, and optical properties. The focus will be on first-principles calculations performed with DFT (Density Functional Theory), implemented in the VASP (Vienna Ab initio Simulation Package) codes. Knowledge of the energy gap and refractive index are required to design an optoelectronic device. The authors will discuss a model by which these two quantities are correlated in both oxide and halide perovskites. The model is consistent with other well-established models and predicts the refractive index with greater accuracy. The authors will also include a comprehensive discussion of alkaline earth metal zirconate perovskites, structural phase studies in halide perovskites (Cs-Pb-Br variants), and a detailed concept to impose isosymmetric stress with hydrostatic compression, which addresses the issue of unpredictable behaviour in perovskite-based solar cells due to external conditions such as moisture and temperature. The book will conclude with a discussion of the device applications of perovskites, alongside potential growth opportunities. Key Features: Provides an introduction to perovskites. Discusses structure–property correlations in perovskites. Covers various types of perovskites, ranging from oxide to halide. Discusses the structural, elastic, electronic, and optical properties of perovskites. Includes the device applications of perovskites and their potential growth opportunities.

Table of Contents:
1. History 1.1 Historical Perspective 1.2 Major Players 2 Introduction 2.1 Survey of Computational Materials Science 2.2 Materials of Study- Perovskites 2.3 Organization 3 Methodology and Theory 3.1 Fundamentals of the Density Functional Theory 3.1.1 Electronic Structure Calculations 3.1.2 Many-Body Problem 3.1.3 Thomas-Fermi-Dirac Theory 3.1.4 Hohenberg-Kohn (HK) Theorem 3.1.5 Kohn-Sham (KS) Ansatz 3.1.6 Approximations to Universal Density Functional 3.1.7 DFT Implementation in Periodic Systems 3.2 Structural Optimization 3.3 Vibrational Properties 3.3.1 Lattice Dynamics 3.3.2 Linear Chain Model 3.3.3 Phonon Density of States 3.3.4 Anharmonicity 3.4 Elastic Properties 3.5 Electronic Properties 3.5.1 Band Structure 3.5.2 Density of States 3.6 Optical Properties 4 Energy Gap and Refractive Index Relations 4.1 Introduction 4.2 Background 4.3 Theory 4.4 Results and Discussion 4.5 Conclusions 5 Density Functional Study of Zirconate Perovskites 5.1 Introduction 5.2 Computational Details 5.3 Results and Discussion 5.3.1 Structural Properties 5.3.2 Elastic properties 5.3.3 Electronic properties 5.3.4 Optical properties 5.4 Conclusions 6 Density Functional Study of Cs-Pb-Br Variants 6.1 Introduction 6.2 Computational Details 6.3 Results and Discussion 6.3.1 Structure and Stability 6.3.2 Electronic Properties 6.3.3 Optical Properties 6.3.4 Conclusions 7 Isosymmetric Stress on Cubic Halide Perovskites 7.1 Introduction 7.2 Computational Methods 7.3 Results and Discussion 7.4 Conclusions 8. Properties 8.1 Physical Properties 8.2 Electrical Properties 8.3 Optical Properties 8.4 Thermal Properties 8.5 Mechanical Properties 9. Preparation 9.1 Solid State Reactions 9.2 Gas Phase Approaches 9.3 Solution-Based Methods 10. Properties as Function of Methods of Preparation 10.1 Structural Properties 10.2 Electrical Properties 10.3 Optical Properties 10.4 Thermal Properties 10.5 Process-Property-Performance Correlations 11. Applications 12. Conclusions & Future Opportunities APPENDIX A INTRODUCTION TO VASP