title: Chalcogenide perovskites for photovoltaics.
abstract: Chalcogenide perovskites are proposed for photovoltaic applications. The predicted band gaps of CaTiS3, BaZrS3, CaZrSe3, and CaHfSe3 with the distorted perovskite structure are within the optimal range for making single-junction solar cells. The predicted optical absorption properties of these materials are superior compared with other high-efficiency solar-cell materials. Possible replacement of the alkaline-earth cations by molecular cations, e.g., (NH3NH3)(2+), as in the organic-inorganic halide perovskites (e.g., CH3NH3PbI3), are also proposed and found to be stable. The chalcogenide perovskites provide promising candidates for addressing the challenging issues regarding halide perovskites such as instability in the presence of moisture and containing the toxic element Pb.
authors.affiliation: Department of Physics, Applied Physics & Astronomy, Rensselaer Polytechnic Institute , Troy, New York 12180, United States.
authors.forename: Yi-Yang
authors.initials: YY
authors.lastname: Sun
authors.forename: Michael L
authors.initials: ML
authors.lastname: Agiorgousis
authors.forename: Peihong
authors.initials: P
authors.lastname: Zhang
authors.forename: Shengbai
authors.initials: S
authors.lastname: Zhang
keywords: Perovskites; chalcogenides; optical absorption; photovoltaics; titanium; zirconium