Atomistic Simulations of Methylammonium Lead Halide Layers on PbTiO3 (001) Surfaces

Neculai Plugaru, George Alexandru Nemnes, Lucian Filip, Ioana Pintilie, Lucian Pintilie, Keith Tobias Butler, Andrei Manolescu

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The substantial increase in the power conversion efficiency of hybrid perovskite solar cells, to date reaching more than 20% in the laboratory, has strongly motivated research on this class of organic-inorganic materials and related devices, particularly based on CH3NH3PbI3-xXx/TiO2 heterostructures (X = Cl,Br). Taking under consideration that a ferroelectric substrate may act as an efficient electron transporter, positively influencing charge collection across the interface and allowing the tuning of the halide perovskite (HP) - ferroelectric junction, we performed extensive density functional theory calculations on CH3NH3PbI3-xClx layers deposited on tetragonal PbTiO3 (PTO) (001) surfaces, to study their structural and electronic properties. The main findings of this study are as follows. (i) A ferroelectric polarization pointing from the PTO/HP interface to the PTO is favorable for the photogenerated electrons transfer across the interface and their transport to the collecting electrode. (ii) The PTO internal electric field leads to a position dependent energy levels diagram. (iii) The HP gap may be tuned by chlorine concentration at the interface, as well as the by the surface terminations of PbTiO3 and hybrid perovskite layers. (iv) The presence of the PTO ferroelectric surface is likely to have just a slight orientational effect on the (CH3NH3)+ dipoles. (Graph Presented).

Original languageEnglish
Pages (from-to)9096-9109
Number of pages14
JournalJournal of Physical Chemistry C
Issue number17
Early online date10 Apr 2017
Publication statusPublished - 4 May 2017

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry


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