Advances and Challenges in DFT-based Energy Materials Design

Abstract

Abstract The growing worldwide energy needs call for developing novel materials for energy applications. Ab initio density functional theory (DFT) calculations allow the understanding and prediction of material properties at the atomic scale, thus, play an important role on the energy materials design. Due to the fast progress of computer power and development of calculation methodologies, DFT-based calculations have greatly improved its predictive power, and are now leading to a paradigm shift towards theory-driven materials design. The aim of this perspective is to introduce the advances in DFT calculations which accelerate energy materials design. We first present state-of-the-art DFT methods for accurate simulation of various key properties of energy materials. Then we show examples of how these advances lead to the discovery of new energy materials for photovoltaic, photocatalytic, thermoelectric, and battery applications. The challenges and future research directions in computational design of energy materials are highlighted at the end.