Structural and Electronic Features of Hybrid Organic-Inorganic Halide Perovskite Clusters: Insights from First Principles
Koichi Yamashita a
a The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, Japan
Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics
Proceedings of International Conference Asia-Pacific Hybrid and Organic Photovoltaics (AP-HOPV17)
Yokohama-shi, Japan, 2017 February 2nd - 4th
Organizers: Tsutomu Miyasaka and Iván Mora-Seró
Invited Speaker, Koichi Yamashita, presentation 059
Publication date: 7th November 2016

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. When increasing the size of the models, we found an unequivocally evident relationship between the total dielectric dipole moment of the investigated cluster and the wavefunction spatial distribution of the frontier molecular orbitals. This result rationalizes the structural and electronic properties of such zero-dimensional systems and supports the results previously obtained via linear scalingab initio methods for very large supercells,i.e., the localization at the nanoscale of the wavefunction of the frontier orbitals as a function of the local fluctuations of the potential, which are mainly associated with the organic cation orientation.




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