Recent advances in computational studies of thin-film solar cell material BaSi <sub>2</sub>
Mukesh Kumar, Naoto Umezawa, Motoharu Imai
Abstract
Abstract Barium disilicide (BaSi 2 ) has attracted significant attention as a promising next-generation thin-film solar cell material. However, there are still significant barriers to bringing BaSi 2 to the device level. This is mainly because the fundamental physical properties of BaSi 2 are not well understood. In this article, we review the recent progress in understanding the fundamental properties of semiconducting BaSi 2 using various advanced computational methods. We summarize the status of first-principles calculations on electronic structures, optical properties, and defect properties of BaSi 2 . 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 BaSi 2 .