The effect of charge balance on the performance of photovoltaic materials

Abstract

Renewable energy sources offer the only sustainable means to meet the growing global energy demand while minimizing contributions to anthropogenic climate change and environmental harm. Photovoltaics provide a way to capture the vast solar radiation that reaches the Earth daily and convert it directly into electricity. However, their widespread adoption has historically been limited by high production and deployment costs. Perovskite materials have attracted significant interest over the past decade for their potential in high- efficiency photovoltaic devices. Their chemical and structural flexibility allows materials scientists and engineers to tailor their properties to meet the specific requirements of various applications. In this thesis we use ab initio methods to explore the fundamental distortions in various structures and their corresponding optoelectronic properties. The research focuses on a selection of perovskites compound that are either central to current international photovoltaic studies or have the potential to emerge as significant materials in the field. The study addresses some of the key challenges facing current photovoltaic technologies and examines how newly developed materials, such as halide perovskites, have driven the search for alternatives that combine high efficiency with affordability, scalability, and flexibility for solar cell production. Specifically, this work investigates the Cs₂InBi(Br,Cl)₆, SF₃PbI₃, and (CsRb)(SnGe)I₆ perovskite compounds. Through the calculation of their electronic and optical properties, are able to assess their viability and potential as absorbers within photovoltaic devices.