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Note: This paper has been published in Physical Chemistry Chemical Physics,which can be viewed at the following URL: http://doi.org/10.1039/C5CP03102HCs2SnI6, a rarely studied perovskite variant material, is recently gaining alot of interest in the field of photovoltaics owing to its nontoxity,air-stability and promissing photovoltaic properties. In this work, we reportintrinsic defects in Cs2SnI6 using first-principles density functional theorycalculations. It is revealed that iodine vacancy and tin interstitial are thedominant defects that are responsible for the intrinsic n-type conduction inCs2SnI6. Tin vacancy has a very high formation energy (>3.6 eV) due to thestrong covalency in the Sn-I bonds and is hardly generated for p-type doping.All the dominant defects in Cs2SnI6 have deep transition levels in the bandgap. It is suggested that the formation of the deep defects can be suppressedsignificantly by employing an I-rich synthesis condition, which is inevitablefor photovoltaic and other semiconductor applications.

Intrinsic defects in photovoltaic perovskite variant Cs2SnI6