Modeling the photochemistry of lead halide perovskites
Filippo De Angelis a b
a Università degli Studi di Perugia - CNR-ISTM, via Elce di Sotto 8, Perugia, 06123, Italy
b D3-IIT, Via Morego 30, Genova, Italy
Proceedings of Perovskite Thin Film Photovoltaics (ABXPV17)
València, Spain, 2017 March 1st - 2nd
Organizers: Henk Bolink and David Cahen
Oral, Filippo De Angelis, presentation 088
Publication date: 18th December 2016

We illustrate the results of ab initio molecular dynamics simulations coupled to first principles electronic structure calculations on the effect of light absorption on the electronic and dynamical properties of organohalide lead perovskites. The role of the organic cation dynamics and of ion/defect migration is analyzed in relation to photoinduced structural transformations and solar cell operation. It is found that Frenkel defects, relatively abundant in MAPbI3 and related perovskites, undergo a light-induced dynamical transformation which may account for the observed enhanced photoluminescence quantum yield following sample irradiation. Finally, we show how most of perovskites unusual properties in terms of defects and trapping dynamics can be explained by the close similarity between the perovskite properties and the photochemistry of iodine.


J.M. Azpiroz et al. Energy Env. Sci. 2015, 8, 2118.

C. Quarti et al. Energy Env. Sci. 2016, 9, 155.

E. Mosconi et al. ACS Energy Lett. 2016, 1, 182.

E. Mosconi et al. Energy Environ. Sci. 2016, 9, 3180.

We use our own and third party cookies for analysing and measuring usage of our website to improve our services. If you continue browsing, we consider accepting its use. You can check our Cookies Policy in which you will also find how to configure your web browser for the use of cookies. More info