Issue 2, 2018

The mixing effect of organic cations on the structural, electronic and optical properties of FAxMA1−xPbI3 perovskites

Abstract

Organic–inorganic hybrid perovskites as new emerging functional materials stand out from numerous photovoltaic materials thanks to the unprecedentedly rapid improvement of their power conversion efficiency within a short period. To explore potentially more efficient photovoltaic candidates, the structural and electronic properties of FAxMA1−xPbI3 based on prototype MAPbI3 are investigated for superior performance. Specifically, structural relaxation is performed at the PBE+D2 level and the electronic and optical properties are investigated at the HSE + SOC level. Optical simulations show that significantly improved performance can be successfully achieved by means of the injection of FA cations. Moreover, the calculations of defect formation energies imply that MA-poor ambient conditions are energetically favorable to synthesize a variety of FA-doped pervoskite compounds FAxMA1−xPbI3 of different ratios. It is interesting to find that compared with the prototype MAPbI3, the optical performance of the perovskite series FAxMA1−xPbI3 is effectively improved with an increase in FA content; meanwhile the relative stability of the perovskite series is also efficiently enhanced. Our study not only sheds new light on further understanding perovskite absorbers but also provides the basic rationale for designing new functional materials used for photovoltaics.

Graphical abstract: The mixing effect of organic cations on the structural, electronic and optical properties of FAxMA1−xPbI3 perovskites

Article information

Article type
Paper
Submitted
27 Sep 2017
Accepted
04 Dec 2017
First published
04 Dec 2017

Phys. Chem. Chem. Phys., 2018,20, 941-950

The mixing effect of organic cations on the structural, electronic and optical properties of FAxMA1−xPbI3 perovskites

J. Chang, H. Chen, H. Yuan, B. Wang and X. Chen, Phys. Chem. Chem. Phys., 2018, 20, 941 DOI: 10.1039/C7CP06608B

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements