Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation

Literature Information

Publication Date 2014-06-13
DOI 10.1039/C4CP00569D
Impact Factor 3.676
Authors

Edoardo Mosconi, Claudio Quarti, Tanja Ivanovska, Giampiero Ruani, Filippo De Angelis


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Abstract

Organo-halide lead perovskites are revolutionizing the photovoltaic scenario, with efficiencies exceeding 15%. The orientational dynamics disorder of the methylammonium cations (MA) is one of the most peculiar features of these materials. Here, we perform ab initio molecular dynamics simulations and IR spectroscopic measurements on lead halide hybrid perovskites to elucidate the rotational motion of the MA cations in these systems and its effects on the structural and electronic properties of hybrid perovskites. In the investigated time frame, the MA cations are found to rotate within the inorganic framework on a timescale of a few ps. A variation of ±0.1 to 0.2 eV of the electronic properties with the ion dynamics is found, which increases upon increasing the temperature.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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