Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 29, Pages 18900-18903Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp03102h
Keywords
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Funding
- MEXT Elements Strategy Initiative to Form Core Research Center
- U.S. National Science Foundation [DMR-1305913]
- Brown University
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Cs2SnI6, a rarely studied perovskite variant material, is recently gaining a lot of interest in the field of photovoltaics owing to its nontoxicity, air-stability and promising photovoltaic properties. In this work, we report intrinsic defects in Cs2SnI6 using first-principles density functional theory calculations. It is revealed that iodine vacancy and tin interstitial are the dominant defects that are responsible for the intrinsic n-type conduction in Cs2SnI6. Tin vacancy has a very high formation energy (>3.6 eV) due to the strong 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 band gap. It is suggested that the formation of deep defects can be suppressed significantly by employing an I-rich synthesis condition, which is inevitable for photovoltaic and other semiconductor applications.
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