title: Photovoltaic Properties of Two-Dimensional (CH3NH3)2Pb(SCN)2I2 Perovskite: A Combined Experimental and Density Functional Theory Study.
abstract: We explore the photovoltaic-relevant properties of the 2D MA2Pb(SCN)2I2 (where MA = CH3NH3(+)) perovskite using a combination of materials synthesis, characterization and density functional theory calculation, and determine electronic properties of MA2Pb(SCN)2I2 that are significantly different from those previously reported in literature. The layered perovskite with mixed-anions exhibits an indirect bandgap of ∼2.04 eV, with a slightly larger direct bandgap of ∼2.11 eV. The carriers (both electrons and holes) are also found to be confined within the 2D layers. Our results suggest that the 2D MA2Pb(SCN)2I2 perovskite may not be among the most promising absorbers for efficient single-junction solar cell applications; however, use as an absorber for the top cell of a tandem solar cell may still be a possibility if films are grown with the 2D layers aligned perpendicular to the substrates.
authors.affiliation: Department of Physics and Astronomy, and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo , Toledo, Ohio 43606, United States.
authors.forename: Zewen
authors.initials: Z
authors.lastname: Xiao
authors.affiliation: Department of Physics and Astronomy, and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo , Toledo, Ohio 43606, United States.|School of Physics and Technology, Center for Electron Microscopy, MOE Key Laboratory of Artificial Micro- and Nano-structures, and Institute for Advanced Studies, Wuhan University , Wuhan 430072, China.
authors.forename: Weiwei
authors.initials: W
authors.lastname: Meng
authors.affiliation: Department of Mechanical Engineering and Materials Science, Duke University , Durham, North Carolina 27708, United States.|Department of Chemistry, Duke University , Durham, North Carolina 27708, United States.
authors.forename: Bayrammurad
authors.initials: B
authors.lastname: Saparov
authors.affiliation: Department of Mechanical Engineering and Materials Science, Duke University , Durham, North Carolina 27708, United States.|Department of Chemistry, Duke University , Durham, North Carolina 27708, United States.
authors.forename: Hsin-Sheng
authors.initials: HS
authors.lastname: Duan
authors.affiliation: Department of Physics and Astronomy, and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo , Toledo, Ohio 43606, United States.|School of Physics and Technology, Center for Electron Microscopy, MOE Key Laboratory of Artificial Micro- and Nano-structures, and Institute for Advanced Studies, Wuhan University , Wuhan 430072, China.
authors.forename: Changlei
authors.initials: C
authors.lastname: Wang
authors.affiliation: Department of Physics and Astronomy, and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo , Toledo, Ohio 43606, United States.
authors.forename: Chunbao
authors.initials: C
authors.lastname: Feng
authors.affiliation: Department of Physics and Astronomy, and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo , Toledo, Ohio 43606, United States.
authors.forename: Weiqiang
authors.initials: W
authors.lastname: Liao
authors.affiliation: Department of Physics and Astronomy, and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo , Toledo, Ohio 43606, United States.
authors.forename: Weijun
authors.initials: W
authors.lastname: Ke
authors.affiliation: Department of Physics and Astronomy, and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo , Toledo, Ohio 43606, United States.
authors.forename: Dewei
authors.initials: D
authors.lastname: Zhao
authors.affiliation: School of Physics and Technology, Center for Electron Microscopy, MOE Key Laboratory of Artificial Micro- and Nano-structures, and Institute for Advanced Studies, Wuhan University , Wuhan 430072, China.
authors.forename: Jianbo
authors.initials: J
authors.lastname: Wang
authors.affiliation: Department of Mechanical Engineering and Materials Science, Duke University , Durham, North Carolina 27708, United States.|Department of Chemistry, Duke University , Durham, North Carolina 27708, United States.
authors.forename: David B
authors.initials: DB
authors.lastname: Mitzi
authors.affiliation: Department of Physics and Astronomy, and Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo , Toledo, Ohio 43606, United States.
authors.forename: Yanfa
authors.initials: Y
authors.lastname: Yan