Journal
ACS NANO
Volume 5, Issue 11, Pages 8613-8619Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nn203230g
Keywords
solar cells; grain boundaries; CZTS
Categories
Funding
- NSF [CMMI-0825771, DMS-0914648, DMS-0854919]
- NRI through the Brown University MRSEC
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We have studied the atomic and electronic structure of Cu2ZnSnSe4 and CuInSe2 grain boundaries using first-principles calculations. We find that the constituent atoms at the grain boundary in Cu2ZnSnSe4 create localized defect states that promote the recombination of photon-excited electron and hole carriers. In distinct contrast, significantly lower density of. defect states is found at the grain boundaries in CuInSe2, which is consistent with the experimental observation that CuInSe2 solar cells exhibit high conversion efficiency without the need for deliberate passivation. Our Investigations suggest that it is essential to effectively remove these defect states in order to improve the conversion efficiency of solar cells with Cu2ZnSnSe4 as photovoltaic absorber materials.
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