Issue 13, 2018

A first-principles prediction on the “healing effect” of graphene preventing carrier trapping near the surface of metal halide perovskites

Abstract

We herein report that surface modification of metal halide perovskites using graphene would be beneficial to improving the energy conversion efficiencies of perovskite solar cells. The present first-principles calculations on MAPbI3 with a single vacancy created by removing either I, Pb or MA show that the I and Pb vacancies near the surface result in the formation of Pb–Pb and I–I dimers, respectively. They are predicted to yield mid-gap levels, and would degrade the energy conversion efficiency of perovskite solar cells through carrier trapping. The present calculations suggest that when the surface of MAPbI3 is covered with a graphene sheet, the formation of the carrier trapping dimers would be suppressed. The origin of the “healing effect” of graphene on the lattice defect is ascribed to electronic interactions on the surface, which prevent charge localization at the lattice defects beneath the surface.

Graphical abstract: A first-principles prediction on the “healing effect” of graphene preventing carrier trapping near the surface of metal halide perovskites

Supplementary files

Article information

Article type
Edge Article
Submitted
09 nov 2017
Accepted
22 feb 2018
First published
22 feb 2018
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2018,9, 3341-3353

A first-principles prediction on the “healing effect” of graphene preventing carrier trapping near the surface of metal halide perovskites

W.-W. Wang, J.-S. Dang, R. Jono, H. Segawa and M. Sugimoto, Chem. Sci., 2018, 9, 3341 DOI: 10.1039/C7SC04837H

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