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Electronic and Defect Properties of (CH 3 NH 3 ) 2 Pb(SCN) 2 I 2 Analogues for Photovoltaic Applications

DOI: 10.1039/C7TA01688C DOI Help

Authors: Alex M. Ganose (University College London; Diamond Light Source) , Christopher N. Savory (University College London) , David O. Scanlon (University College London; Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: J. Mater. Chem. A

State: Published (Approved)
Published: March 2017

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.

Subject Areas: Materials, Chemistry


Technical Areas: