Atomic-level description of the CH3NH3PbI3perovskite solar cell absorber surface
| Autor: | S. Tinte, M. Senno |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Materials science
Ciencias Físicas 02 engineering and technology HYBRID PEROVSKITE Methylammonium lead halide SOLAR CELL 01 natural sciences law.invention Molecular dynamics chemistry.chemical_compound law Ab initio quantum chemistry methods 0103 physical sciences Solar cell Molecule Thin film 010302 applied physics Photovoltaic system Energy conversion efficiency 021001 nanoscience & nanotechnology chemistry Chemical physics MOLECULAR DYNAMICS 0210 nano-technology CIENCIAS NATURALES Y EXACTAS Física de los Materiales Condensados |
| Zdroj: | Materials Today: Proceedings. 14:181-184 |
| ISSN: | 2214-7853 |
| Popis: | Methylammonium lead halide CH3NH3PbI3 (MAPI)-based hybrid organic-inorganic perovskite has recently emerged as a promising solar photovoltaic absorber exhibiting an energy conversion efficiency higher than 20 %. An atomic-level description of a clean MAPI surface is a first step to understand its behavior when interfaced with oxides o molecules. Here, we perform classical molecular dynamics simulations of MAPI by using a MYP force field which was derived from ab initio calculations by Mattoni et al. The slab method is applied to model a thin film with two (001) PbI2-terminated surfaces. Temperature evolution of the structural properties are reported, analyzing in particular the changes of the orientations of the MA+cations at the surface and along the growth direction. Fil: Senno, Maximiliano Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina Fil: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina |
| Databáze: | OpenAIRE |
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