Jump to main content
Jump to site search

Issue 25, 2018
Previous Article Next Article

The electronic properties of CH3NH3PbI3 perovskite surfaces tuned by inverted polarities of pyridine and ethylamine

Author affiliations

Abstract

Lead (Pb)-based halide perovskites with enhanced solar cell performance and a larger open-circuit voltage were experimentally observed after the treatment of crystal surfaces with pyridine and amine-functionalized molecules. We model the Pb–I2 terminated perovskite surfaces using density-functional theory and find that two small organic molecules, pyridine and ethylamine, interact with the surfaces and tune their electronic band gaps. When dopants on surfaces have parallel or antiparallel polarities with the orientation of methylammonium (MA = CH3NH3) molecules in bulk, the electronic properties of the perovskite surfaces will be remarkably different. We demonstrate that ethylamine and pyridine with antiparallel polarities can enlarge the band gaps of perovskite surfaces. The change of electronic properties is ascribed to the cancellation of the dipole moments caused by the pyridine/ethylamine and methylammonium molecules on surfaces. We further vary the polarities of MA molecules by interchanging the C and N atoms in a symmetric fashion for showing the influence of polarization on total energies, electronic properties and charge distributions.

Graphical abstract: The electronic properties of CH3NH3PbI3 perovskite surfaces tuned by inverted polarities of pyridine and ethylamine

Back to tab navigation

Supplementary files

Article information


Submitted
25 Jan 2018
Accepted
21 May 2018
First published
30 May 2018

J. Mater. Chem. C, 2018,6, 6733-6738
Article type
Paper

The electronic properties of CH3NH3PbI3 perovskite surfaces tuned by inverted polarities of pyridine and ethylamine

T. Shi, Q. Teng, X. Yang, H. Yip and Y. Zhao, J. Mater. Chem. C, 2018, 6, 6733
DOI: 10.1039/C8TC00409A

Social activity

Search articles by author

Spotlight

Advertisements