title: Zero-Dimensional Hybrid Organic-Inorganic Halide Perovskite Modeling: Insights from First Principles.
abstract: We discuss the properties of zero dimensional (cluster) hybrid organic-inorganic halide perovskite in view of their possible applicability in photovoltaics, light-emitting, and lasing devices. To support the need of theoretical investigations of such systems and pave the way for future investigations of clusters with different orientations, terminations, and compositions, we have assembled and characterized some zero dimensional models of methylammonium lead iodide, MAPbI3, by "cutting" its bulk. Interesting properties of such clusters that have been here theoretically investigated include their charge distribution, bandgap, wave function localization, and reduced effective mass. The surface orientation/termination and the organic/inorganic cation ratios have been discussed together with the roles they play in determining the electronic properties of such clusters. Also in agreement with experiments, it emerges that surface termination is crucial in determining the structural and optoelectronic properties of this largely overlooked, dimensionally reduced class of materials. Analogies and differences between clusters and bulk are discussed.
authors.affiliation: Department of Chemical System Engineering, School of Engineering, The University of Tokyo , 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-8654, Japan.|Dipartimento di Ingegneria Civile e Ambientale, Università degli Studi di Perugia , Via G. Duranti, 06125 Perugia, Italy.
authors.forename: Giacomo
authors.initials: G
authors.lastname: Giorgi
authors.affiliation: Department of Chemical System Engineering, School of Engineering, The University of Tokyo , 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-8654, Japan.|CREST-JST , 7 Gobancho, Chiyoda-ku, Tokyo 102-0076, Japan.
authors.forename: Koichi
authors.initials: K
authors.lastname: Yamashita