Recent advances in computational studies of thin-film solar cell material BaSi2

Barium disilicide (BaSi2) has attracted significant attention as a promising next-generation thin-film solar cell material. However, there are still significant barriers to bringing BaSi2 to the device level. This is mainly because the fundamental physical properties of BaSi2 are not well understood. In this article, we review the recent progress in understanding the fundamental properties of semiconducting BaSi2 using various advanced computational methods. We summarize the status of first-principles calculations on electronic structures, optical properties, and defect properties of BaSi2. Recent development and immediate challenges are also outlined. In addition, we present our recent studies on a comprehensive band diagram and the physics of defects in BaSi2.