title: Exploring a Lead-free Semiconducting Hybrid Ferroelectric with a Zero-Dimensional Perovskite-like Structure.
abstract: Perovskite lead halides (CH3 NH3 PbI3 ) have recently taken a promising position in photovoltaics and optoelectronics because of remarkable semiconducting properties and possible ferroelectricity. However, the potential toxicity of lead arouses great environmental concern for widespread application. A new chemically tailored lead-free semiconducting hybrid ferroelectric is reported, N-methylpyrrolidinium)3 Sb2 Br9 (1), which consists of a zero-dimensional (0-D) perovskite-like anionic framework connected by corner- sharing SbBr6 coordinated octahedra. It presents a large ferroelectric spontaneous polarization of approximately 7.6 μC cm(-2) , as well as notable semiconducting properties, including positive temperature-dependent conductivity and ultraviolet-sensitive photoconductivity. Theoretical analysis of electronic structure and energy gap discloses a dominant contribution of the 0-D perovskite-like structure to the semiconducting properties of the material. This finding throws light on the rational design of new perovskite-like hybrids, especially lead-free semiconducting ferroelectrics.
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, P.R. China. sunzhihua@fjirsm.ac.cn.|Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, P.R. China. sunzhihua@fjirsm.ac.cn.
authors.forename: Zhihua
authors.initials: Z
authors.lastname: Sun
authors.affiliation: University of the Chinese Academy of Sciences, Beijing, 100039, P.R. China.
authors.forename: Aurang
authors.initials: A
authors.lastname: Zeb
authors.affiliation: University of the Chinese Academy of Sciences, Beijing, 100039, P.R. China.
authors.forename: Sijie
authors.initials: S
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, P.R. China.|Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, P.R. China.
authors.forename: Chengmin
authors.initials: C
authors.lastname: Ji
authors.affiliation: University of the Chinese Academy of Sciences, Beijing, 100039, P.R. China.
authors.forename: Tariq
authors.initials: T
authors.lastname: Khan
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, P.R. China.|Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, P.R. China.
authors.forename: Lina
authors.initials: L
authors.lastname: Li
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, P.R. China.|Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, P.R. China.
authors.forename: Maochun
authors.initials: M
authors.lastname: Hong
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, P.R. China. jhluo@fjirsm.ac.cn.|Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, P.R. China. jhluo@fjirsm.ac.cn.
authors.forename: Junhua
authors.initials: J
authors.lastname: Luo
keywords: band gap; ferroelectrics; perovskite hybrids; phase transitions; semiconducting properties