Issue 17, 2017

Electronic and defect properties of (CH3NH3)2Pb(SCN)2I2 analogues for photovoltaic applications

Abstract

In the past 5 years, hybrid halide perovskites have emerged as a class of highly efficient photovoltaic (PV) absorbers, with excellent electronic properties and low cost synthesis routes. Unfortunately, despite much research effort, their long-term stability is poor and presents a major obstacle toward commercialisation. The layered perovskite (CH3NH3)2Pb(SCN)2I2 (MAPSI) has recently been identified as a promising PV candidate material due to its enhanced stability and favourable electronic properties. Here, we demonstrate, using relativistic hybrid density functional theory, that the MAPSI structural motif can be extended to include a range of other metals, halides and even pseudohalides. In this way, the electronic structure of MAPSI can be tuned without affecting its stability with respect towards decomposition. These results indicate the possibility of lead-free MAPSI analogues, with suitable properties for photovoltaic top cells in tandem devices.

Graphical abstract: Electronic and defect properties of (CH3NH3)2Pb(SCN)2I2 analogues for photovoltaic applications

Supplementary files

Article information

Article type
Paper
Submitted
23 Feb 2017
Accepted
31 Mar 2017
First published
31 Mar 2017
This article is Open Access
Creative Commons BY license

J. Mater. Chem. A, 2017,5, 7845-7853

Electronic and defect properties of (CH3NH3)2Pb(SCN)2I2 analogues for photovoltaic applications

A. M. Ganose, C. N. Savory and D. O. Scanlon, J. Mater. Chem. A, 2017, 5, 7845 DOI: 10.1039/C7TA01688C

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