Skip to main content
Kent Academic Repository

Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites

Lee, Jung-Hoon, Bristowe, Nicholas C., Lee, June Ho, Lee, Sung-Hoon, Bristowe, Paul D., Cheetham, Anthony K., Jang, Hyun Myung (2016) Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites. Chemistry of Materials, 28 (12). pp. 4259-4266. ISSN 0897-4756. (doi:10.1021/acs.chemmater.6b00968) (KAR id:60247)


Hybrid perovskites are currently the fastest growing photovoltaic technology, having reached a solar cell efficiency of over 20%. One possible strategy to further improve the efficiency of perovskite solar cells is to tune the degree of octahedral tilting of the halide frame, since this in turn affects the optical band gap and carrier effective masses. It is commonly accepted that the ion sizes are the main control parameter influencing the degree of tilting in perovskites. Here we re-examine the origin of octahedral tilts in halide perovskites from systematic first-principles calculations. We find that while steric effects dominate the tilt magnitude in inorganic halides, hydrogen bonding between an organic A-cation and the halide frame plays a significant role in hybrids. For example, in the case of MAPbI(3), our calculations suggest that; without the contribution from hydrogen bonding, the octahedra would not tilt at all. These results demonstrate that tuning the degree of hydrogen bonding can be used as an additional control parameter to optimize the photovoltaic properties of perovskites.

Item Type: Article
DOI/Identification number: 10.1021/acs.chemmater.6b00968
Uncontrolled keywords: Functional Materials Group, Electrical properties, Chemical structure, Noncovalent, interactions, Electrical, conductivity Perovskites
Subjects: Q Science > QC Physics > QC173.45 Condensed Matter
Q Science > QC Physics > QC176 Solid state physics
Q Science > QD Chemistry > QD478 Solid State Chemistry
Q Science > QD Chemistry > QD473 Physical properties in relation to structure
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Nicholas Bristowe
Date Deposited: 21 Feb 2017 16:28 UTC
Last Modified: 04 Mar 2024 15:35 UTC
Resource URI: (The current URI for this page, for reference purposes)

University of Kent Author Information

Bristowe, Nicholas C..

Creator's ORCID:
CReDIT Contributor Roles:
  • Depositors only (login required):

Total unique views for this document in KAR since July 2020. For more details click on the image.