Photovoltaics: Advances in First Principles Modeling – Overview

Abstract

Photovoltaic devices are challenging to model due to their multi-scale physics, which ranges from light absorption to charge carrier generation and transport. This overview chapter outlines recent developments in first-principles modeling of solar cells. Besides the traditional focus on predicting the structure, bandgap, and optical properties of materials, first-principles methods can now also model charge transport and excited carrier dynamics. New materials are breaking the established paradigms of conventional solar cells, leading to exciting discoveries of broad relevance to materials science and physics. We discuss three recent directions in photovoltaics research, including ultrathin solar cells, complex materials, and ultrafast electron dynamics, and outline future challenges. First-principles calculations are playing a key role in pushing these frontiers of photovoltaics research.