Proceedings of International Conference on Perovskite Thin Film Photovoltaics and Perovskite Photonics and Optoelectronics (NIPHO24)
Publication date: 25th April 2024
Phenylethylammonium-iodide (PEAI) was shown to be an efficient passivating agent for metal-halide perovskites (MHPs). Nevertheless, the passivation mechanism is not well explained at a molecular level and the explanations of the high efficiency of PSC using passivated 3D MHP are often empirical. Moreover, the parameters that can be followed (1) to “measure” the goodness of the passivation and (2) to be correlated to the cell parameters have not been unambiguously defined. Computational modelling based on Density Functional Theory methods has been demonstrated to play a crucial role in describing the morphological, electronical, optical and reactivity properties of realistic perovskite materials. In this scenario, DFT modeling can elucidate and compare the mere PEAI passivation and how it leads to the formation of 2D passivating layers. Different materials architectures have been investigated, such as 3D MHP/PEAI and 3D MHP/PEAI/ 2DMHP and for each one the interaction energy between all the various constituting phases of the passivated materials has been computed and defined check parameters. The accuracy achieved by the computational simulations in the comprehension and rationalization of the structure-functional properties relationships allows the theory to have a predictive role in designing innovative functionalized materials.
This study was developed in the framework of the research activities carried out within the Project “Network 4 Energy Sustainable Transition—NEST”, Spoke 1 Solar: PV, CSP, CST - Project code PE0000021, funded under the National Recovery and Resilience Plan (NRRP), Mission 4, Component 2, Investment 1.3— Call for tender No. 1561 of 11.10.2022 of Ministero dell’Universita` e della Ricerca (MUR); funded by the European Union—NextGenerationEU.
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