First-principles modeling of the optoelectronic properties of metal halide perovskites

In this chapter, we revisit the main first-principles methods and approximations applied to metal halide perovskites. The density functional theory is the most widely used method to investigate the structural and electronic properties of metal halide perovskites. Ground-state properties such as the lattice parameters, the crystalline phase, the phonon modes, or some transport properties are well described at this level of theory. Nevertheless, in spite of the success for describing many properties of materials, density functional theory is limited when dealing with optical excitations. Thus, the complex optical properties of perovskites often demand the use of first-principles methods beyond density functional theory such as the GW method and the Bethe-Salpeter equation. Moreover, the strong influence of electron-phonon coupling and the self-exciton trapping mechanism require calculations of the optical spectra considering the physics of electron-phonon interaction. In this chapter, we have revisited the current theoretical approaches to study electronic and optical properties beyond density functional theory.