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

2014 ◽  
Vol 16 (30) ◽  
pp. 16137-16144 ◽  
Author(s):  
Edoardo Mosconi ◽  
Claudio Quarti ◽  
Tanja Ivanovska ◽  
Giampiero Ruani ◽  
Filippo De Angelis

We use CPMD simulations and IR spectroscopy to study hybrid perovskites considering their inherent ionic dynamics and the disorder of methylammonium cations.

2015 ◽  
Vol 17 (14) ◽  
pp. 9394-9409 ◽  
Author(s):  
Claudio Quarti ◽  
Edoardo Mosconi ◽  
Filippo De Angelis

Ab initio molecular dynamics simulations of MAPbI3 and FAPbI3 perovskites demonstrate their structural flexibility and a cation-induced sub-ps localization of electronic states.


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