Abstract
Computational approaches using theoretical calculations and data scientific methods have become increasingly important in materials science and technology, with the development of relevant methodologies and algorithms, the availability of large materials data, and the enhancement of computer performance. As reviewed herein, we have developed computational methods for the design and prediction of inorganic materials with a particular focus on the exploration of semiconductors and dielectrics. High-throughput first-principles calculations are used to systematically and accurately predict the local atomic and electronic structures of polarons, point defects, surfaces, and interfaces, as well as bulk fundamental properties. Machine learning techniques are utilized to efficiently predict various material properties, construct phase diagrams, and search for materials satisfying target properties. These computational approaches have elucidated the mechanisms behind material functionalities and explored promising materials in combination with synthesis, characterization, and device fabrication. Examples include the development of ternary nitride semiconductors for potential optoelectronic and photovoltaic applications, the exploration of phosphide semiconductors and the optimization of heterointerfaces toward the improvement of phosphide-based photovoltaic cells, and the discovery of ferroelectricity in layered perovskite oxides and the theoretical understanding of its origin, all of which demonstrate the effectiveness of our computer-aided materials research.