Ferroelectricity in halide perovskites currently represents a crucial issue, as it may have an important role for the enhancement of solar cells efficiency. Simulations of ferroelectric properties based on density functional theory are conceptually more demanding compared with "conventional" inorganic ferroelectrics due to the presence of both organic and inorganic components in the same compound. Here we present a detailed study focused on the prototypical CH3NH3PbI3 perovskite. By using density functional theory combined with symmetry mode analysis, we disentangle the contributions of the methylammonium cations and the role of the inorganic framework, therefore suggesting possible routes to enhance the polarization in this compound. Our estimate of the polarization for the tetragonal phase at low temperature is similar to 4.42 mu C/cm(2), which is substantially lower than that of traditional perovskite oxides.
Ferroelectric Polarization of CH3NH3PbI3: A Detailed Study Based on Density Functional Theory and Symmetry Mode Analysis
Alessandro Stroppa;Claudio Quarti;Filippo De Angelis;Silvia Picozzi
2015
Abstract
Ferroelectricity in halide perovskites currently represents a crucial issue, as it may have an important role for the enhancement of solar cells efficiency. Simulations of ferroelectric properties based on density functional theory are conceptually more demanding compared with "conventional" inorganic ferroelectrics due to the presence of both organic and inorganic components in the same compound. Here we present a detailed study focused on the prototypical CH3NH3PbI3 perovskite. By using density functional theory combined with symmetry mode analysis, we disentangle the contributions of the methylammonium cations and the role of the inorganic framework, therefore suggesting possible routes to enhance the polarization in this compound. Our estimate of the polarization for the tetragonal phase at low temperature is similar to 4.42 mu C/cm(2), which is substantially lower than that of traditional perovskite oxides.File | Dimensione | Formato | |
---|---|---|---|
prod_342207-doc_170936.pdf
solo utenti autorizzati
Descrizione: Ferroelectric Polarization of CH3NH3PbI3: A Detailed Study Based on Density Functional Theory and Symmetry Mode Analysis
Tipologia:
Versione Editoriale (PDF)
Dimensione
2.5 MB
Formato
Adobe PDF
|
2.5 MB | Adobe PDF | Visualizza/Apri Richiedi una copia |
prod_342207-doc_188543.pdf
accesso aperto
Descrizione: Ferroelectric Polarization of CH3NH3PbI3: A Detailed Study Based on Density Functional Theory and Symmetry Mode Analysis
Tipologia:
Versione Editoriale (PDF)
Dimensione
1.79 MB
Formato
Adobe PDF
|
1.79 MB | Adobe PDF | Visualizza/Apri |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.