Zero-Dimensional Hybrid Organic–Inorganic Halide Perovskite Modeling: Insights from First Principles
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- 作者：Giacomo Giorgi ; Koichi Yamashita
- 刊名：The Journal of Physical Chemistry Letters
- 出版年：2016
- 出版时间：March 3, 2016
- 年：2016
- 卷：7
- 期：5
- 页码：888-899
- 全文大小：896K
- 年卷期：Giacomo Giorgi
is Associate Professor at the Department of Civil and Environmental Engineering of the University of Perugia, Italy. He has worked at the Department of Chemical System Engineering at the University of Tokyo, where he was a postdoc and later a Senior Researcher in the group led by Prof. Koichi Yamashita. He is former Assistant Professor at the Research Centre for Advanced Science and Technology (RCAST) at the University of Tokyo. His scientific interests focus in the theoretical analysis of materials for solar-to-energy conversion (http://www.unipg.it/pagina-personale?n=giacomo.giorgi). Koichi Yamashita
has been Full Professor at the Department of Chemical System Engineering at the University of Tokyo since 1994. He obtained both his undergraduate and graduate degrees at Kyoto University, where his research focused on the theory of chemical reactions. He has been a postdoctoral fellow of William Miller at the University of California, Berkeley. He has more than 200 refereed journal articles in the fields of chemistry, physics, and materials science (http://www.tcl.t.u-tokyo.ac.jp/english_index.html). - ISSN：1948-7185
文摘
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.