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Issue 17, 2017
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Electronic and defect properties of (CH3NH3)2Pb(SCN)2I2 analogues for photovoltaic applications

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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

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Publication details

The article was received on 23 Feb 2017, accepted on 31 Mar 2017 and first published on 31 Mar 2017


Article type: Paper
DOI: 10.1039/C7TA01688C
Citation: J. Mater. Chem. A, 2017,5, 7845-7853
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    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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