Molecular details of heterogeneous nucleation and buried interface in metal halide perovskites
Paramvir Ahlawat a
a Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW, Cambridge, UK
Oral, Paramvir Ahlawat, presentation 130
Publication date: 6th February 2024

Controlling and designing the crystallization process [1,2,3] of halide perovskites is key to their higher efficiency and long-term stability. Therefore, to achieve the required stability of record efficiency perovskite solar cells for their industrialization, it is essential to understand the atomic level fundamentals details of nucleation and growth process of perovskites on interfaces. Experimental techniques are often limited by their temporal and spatial resolution to get the atomic details of the formation process. Moreover, there could be electron beam-induced degradation and phase transitions due to the soft ionic nature of halide perovskites, therefore limiting the use of powerful techniques such as transmission electron microscopy to even achieve imaging of full crystallization pathway. In this talk, I will show how alternate methodology of molecular dynamics simulations [4,5] reveal the molecular details of the nucleation and growth process of halide perovskites on widely used interfaces such as TiO2, SnO2, NiO and commonly employed SAMs. To obtain precise results, I use quantum accurate machine learning potentials to simulate the all-atom dynamics of these multi-species complex systems and provide fundamental insights for designing reproducible experiments on interfaces. Apart from the growth mechanism, I will also show the molecular details of the buried interface and the origin of most detrimental defects, such as stacking faults [6], and nanovoids [7], and possible ways to eliminate these defects.

SNSF post-doc mobility fellowship 

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