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
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectroscopy ◽  
Ab Initio ◽  
Electronic Properties ◽  
Ab Initio Molecular Dynamics ◽  
Structural And Electronic Properties

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

Structural and electronic properties of organo-halide hybrid perovskites from ab initio molecular dynamics

2015 ◽  
Vol 17 (14) ◽  
pp. 9394-9409 ◽  
Author(s):  
Claudio Quarti ◽  
Edoardo Mosconi ◽  
Filippo De Angelis
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Electronic Properties ◽  
Electronic States ◽  
Ab Initio Molecular Dynamics ◽  
Structural Flexibility ◽  
Structural And Electronic Properties ◽  
Dynamics Simulations

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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