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.